phenanthridine+CF3 C14H8F3N

A2_1046eed218 · SMILES FC(F)(F)c1nc2ccccc2c2ccccc12 · InChIKey VSQCNCARQBHSGY-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

cheap input (B3LYP) bands

How to read this

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1169 cm⁻¹ (8.6 µm), 251 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 — 2026-09-20, ubuntu-32gb-hel1-9
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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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)

72 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	59.8	0.00	82.1	+22.3
2	67.4	0.00	87.4	+20.0
3	103.2	0.79	115.4	+12.2
4	110.3	0.35	123.6	+13.4
5	156.6	0.50	161.7	+5.1
6	228.5	1.87	232.4	+3.9
7	239.1	0.47	246.8	+7.7
8	243.4	0.30	255.7	+12.3
9	300.7	0.87	303.4	+2.7
10	332.3	0.25	337.6	+5.3
11	365.7	0.58	376.0	+10.3
12	423.6	0.97	429.3	+5.7
13	433.7	0.60	438.9	+5.1
14	457.3	2.03	469.6	+12.3
15	472.2	1.95	476.3	+4.1
16	514.8	2.19	521.0	+6.2
17	521.9	1.17	530.5	+8.6
18	545.4	0.57	552.5	+7.1
19	580.3	0.03	591.8	+11.6
20	596.2	9.88	601.2	+5.0
21	621.5	2.06	626.0	+4.4
22	636.7	4.09	640.6	+3.9
23	693.8	5.35	707.6	+13.8
24	717.6	21.46	723.3	+5.6
25	727.2	2.89	734.2	+7.0
26	741.5	31.23	754.6	+13.1
27	779.5	55.12	793.2	+13.7
28	786.3	1.85	794.3	+8.0
29	788.4	1.06	799.9	+11.5
30	805.1	0.81	818.6	+13.5
31	874.4	2.41	882.1	+7.7
32	878.6	0.62	891.4	+12.8
33	884.9	0.60	907.7	+22.8
34	951.9	0.63	979.0	+27.2
35	961.6	0.16	995.1	+33.6
36	990.1	57.30	1000.4	+10.3
37	993.6	1.07	1022.9	+29.3
38	997.1	0.01	1026.3	+29.2
39	1021.4	0.49	1029.9	+8.4
40	1064.8	2.21	1074.6	+9.8
41	1077.9	4.17	1083.5	+5.5
42	1132.3	16.99	1135.5	+3.1
43	1169.2	251.33	1171.4	+2.3
44	1171.7	6.55	1184.3	+12.6
45	1188.2	77.17	1193.5	+5.2
46	1202.5	63.11	1199.8	-2.7
47	1209.4	85.42	1220.7	+11.2
48	1238.0	122.94	1249.0	+11.0
49	1273.5	4.13	1282.1	+8.5
50	1290.5	115.44	1297.1	+6.6
51	1326.1	4.53	1322.3	-3.9
52	1348.9	22.16	1353.3	+4.4
53	1375.7	33.17	1370.8	-4.9
54	1391.3	1.09	1395.0	+3.7
55	1413.2	51.43	1443.6	+30.3
56	1461.1	0.22	1471.9	+10.8
57	1491.9	13.22	1505.0	+13.0
58	1510.5	12.82	1528.0	+17.5
59	1539.5	6.12	1559.7	+20.2
60	1585.4	12.82	1612.5	+27.2
61	1625.1	6.74	1658.2	+33.0
62	1647.2	6.02	1684.5	+37.3
63	1666.6	5.24	1706.5	+39.9
64	1673.1	3.21	1712.5	+39.4
65	3189.7	0.80	3232.6	+42.9
66	3192.1	6.18	3234.8	+42.6
67	3202.9	19.77	3246.1	+43.2
68	3207.7	7.65	3250.5	+42.8
69	3213.3	10.71	3257.3	+43.9
70	3223.4	19.45	3266.3	+42.8
71	3227.1	20.02	3271.8	+44.7
72	3251.2	4.14	3294.1	+42.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 9 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-20 18:21:15 → 2026-09-20 20:29:17, 7681 s, peak 7.01 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