phenanthrene+CF3 C15H9F3

A2_187a20beab · SMILES FC(F)(F)c1ccc2ccc3ccccc3c2c1 · InChIKey HVTFZHUEAGOTKD-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1182 cm⁻¹ (8.5 µm), 281 km/mol.

cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.

Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).

Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).

How well is this shape known?

measured on (ΔH network v1.3)	spectrum overlap cheap → corrected	height error cheap → corrected
8 unseen simple aromatics (layer A), DFT stand-in for the higher level	0.28 → 0.98	0.23 → 0.10
31 molecules of unseen scaffolds, DFT stand-in for the higher level	0.37 → 0.97	0.51 → 0.24
against coupled cluster	not measured for this version

Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-9
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

75 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).

The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.

#	B3LYP (cm⁻¹)	height (km/mol)	ωB97X (cm⁻¹)	shift
1	29.5	0.05	62.0	+32.5
2	61.4	0.06	82.0	+20.7
3	101.7	0.66	110.2	+8.5
4	117.5	0.34	124.3	+6.8
5	137.8	0.01	150.3	+12.6
6	233.0	1.35	238.7	+5.7
7	243.9	0.43	252.4	+8.4
8	246.8	1.16	255.4	+8.6
9	283.5	1.46	287.6	+4.1
10	357.6	0.94	367.7	+10.1
11	394.5	0.53	400.1	+5.6
12	420.8	1.54	425.2	+4.4
13	429.0	0.27	439.1	+10.1
14	440.4	4.32	451.2	+10.8
15	471.5	5.11	477.0	+5.5
16	510.8	0.69	517.8	+7.1
17	526.1	1.39	530.1	+4.1
18	549.3	0.31	556.4	+7.1
19	573.4	1.58	583.1	+9.7
20	578.7	1.15	585.5	+6.8
21	610.4	14.37	614.3	+4.0
22	640.4	5.20	644.4	+4.0
23	661.1	7.90	671.4	+10.3
24	721.5	5.40	725.8	+4.2
25	727.7	0.12	737.0	+9.3
26	732.9	3.82	741.1	+8.2
27	762.9	30.35	773.6	+10.7
28	769.6	1.51	777.0	+7.4
29	802.7	0.78	817.7	+15.0
30	815.2	1.69	827.9	+12.8
31	860.4	51.29	875.2	+14.8
32	880.7	10.20	888.2	+7.5
33	885.2	8.08	905.4	+20.2
34	896.1	3.66	906.2	+10.2
35	911.7	11.67	931.9	+20.2
36	949.1	3.37	980.5	+31.4
37	957.4	1.47	984.7	+27.2
38	977.6	0.02	1010.5	+32.9
39	989.8	0.00	1019.8	+30.0
40	1036.0	29.43	1044.8	+8.7
41	1070.9	5.45	1081.7	+10.8
42	1102.2	58.93	1109.0	+6.9
43	1128.2	19.01	1137.9	+9.7
44	1181.7	26.25	1170.5	-11.2
45	1182.2	254.78	1186.9	+4.7
46	1190.0	1.67	1203.9	+13.9
47	1198.8	23.21	1207.2	+8.4
48	1211.1	153.77	1220.4	+9.3
49	1238.4	16.32	1237.8	-0.6
50	1253.7	1.10	1262.2	+8.5
51	1272.9	18.67	1283.5	+10.6
52	1307.4	100.75	1314.2	+6.8
53	1320.4	85.51	1335.5	+15.1
54	1352.1	235.81	1361.3	+9.2
55	1385.5	0.92	1370.4	-15.1
56	1404.2	26.40	1406.5	+2.3
57	1449.3	22.47	1464.2	+14.9
58	1475.4	1.93	1488.6	+13.2
59	1475.8	11.84	1491.9	+16.0
60	1503.5	1.66	1519.3	+15.8
61	1561.9	4.26	1589.0	+27.1
62	1574.3	1.23	1601.8	+27.5
63	1622.3	0.40	1655.6	+33.3
64	1665.4	2.14	1694.5	+29.2
65	1677.5	0.31	1717.9	+40.5
66	1682.1	11.74	1727.3	+45.2
67	3179.5	0.32	3223.7	+44.2
68	3182.3	3.19	3225.3	+43.0
69	3189.8	6.34	3232.8	+43.0
70	3192.1	6.67	3235.2	+43.1
71	3199.5	32.11	3242.0	+42.5
72	3207.3	34.99	3250.5	+43.2
73	3216.0	7.21	3258.6	+42.6
74	3217.1	15.56	3261.6	+44.6
75	3246.8	3.21	3293.0	+46.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 42 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-9, 2026-09-21 03:30:51 → 2026-09-21 05:36:04, 7513 s, peak 6.95 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
Source files: corpus factory · manifest