acridine+CF3 C14H8F3N

A2_3933867951 · SMILES FC(F)(F)c1c2ccccc2nc2ccccc12 · InChIKey GNMKVUOFTPOYEU-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1171 cm⁻¹ (8.5 µm), 255 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 — 2026-09-22, ubuntu-32gb-hel1-12
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	45.5	1.05	61.0	+15.5
2	74.6	0.53	90.4	+15.8
3	103.7	0.09	114.8	+11.1
4	111.4	0.63	123.9	+12.5
5	197.8	1.93	202.4	+4.5
6	238.6	2.55	242.8	+4.2
7	239.4	1.75	253.1	+13.7
8	255.7	0.70	265.9	+10.2
9	310.1	0.04	315.5	+5.4
10	326.8	0.16	330.8	+4.0
11	352.7	1.64	362.4	+9.7
12	416.8	0.66	419.8	+3.0
13	429.8	1.20	436.5	+6.8
14	444.2	0.50	450.1	+5.8
15	489.6	0.22	495.4	+5.7
16	506.6	0.01	519.9	+13.3
17	525.0	2.66	531.5	+6.5
18	527.0	2.08	532.9	+6.0
19	586.0	0.11	600.2	+14.2
20	598.2	0.63	601.7	+3.5
21	630.4	13.59	633.6	+3.1
22	651.0	19.57	657.1	+6.1
23	666.6	0.02	671.0	+4.4
24	671.5	7.65	684.0	+12.5
25	726.0	13.59	731.5	+5.5
26	760.4	2.00	773.3	+13.0
27	773.1	69.15	781.7	+8.6
28	779.3	12.43	787.3	+8.0
29	801.2	0.42	818.3	+17.1
30	838.8	1.40	847.1	+8.3
31	873.1	1.60	866.1	-7.0
32	874.1	1.28	886.7	+12.6
33	878.1	3.44	894.6	+16.5
34	945.6	2.38	950.9	+5.3
35	960.6	23.06	969.4	+8.9
36	970.0	0.12	995.9	+25.9
37	971.7	0.32	1000.3	+28.6
38	1001.8	0.56	1029.8	+28.0
39	1003.5	0.21	1032.4	+28.9
40	1052.2	1.64	1062.0	+9.8
41	1054.0	4.98	1064.0	+10.0
42	1145.5	1.39	1127.3	-18.2
43	1166.0	103.28	1156.1	-9.9
44	1170.5	254.70	1179.5	+8.9
45	1176.0	1.46	1195.7	+19.7
46	1188.9	81.30	1206.0	+17.0
47	1211.2	79.75	1216.6	+5.5
48	1238.3	163.30	1253.2	+14.9
49	1267.0	13.33	1257.7	-9.2
50	1308.3	12.49	1289.4	-18.8
51	1312.5	13.51	1321.8	+9.3
52	1330.0	32.78	1335.7	+5.8
53	1373.3	21.59	1387.7	+14.4
54	1381.7	42.27	1406.6	+24.8
55	1441.1	6.60	1449.7	+8.5
56	1446.9	2.90	1473.9	+26.9
57	1496.7	5.69	1503.4	+6.8
58	1509.3	7.21	1526.5	+17.2
59	1538.9	3.09	1561.0	+22.1
60	1580.3	16.39	1612.6	+32.3
61	1593.0	7.62	1636.2	+43.2
62	1607.4	0.12	1641.2	+33.8
63	1670.0	0.18	1708.7	+38.7
64	1693.5	2.27	1727.6	+34.2
65	3191.5	8.58	3234.0	+42.4
66	3192.6	6.04	3235.1	+42.5
67	3205.5	18.93	3247.8	+42.3
68	3206.3	18.94	3248.9	+42.6
69	3224.2	15.25	3267.0	+42.9
70	3225.2	11.85	3268.2	+43.0
71	3264.9	5.17	3310.3	+45.3
72	3303.7	4.80	3348.3	+44.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 17 cm⁻¹; wb97x max |Δω| 8 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-hel1-12, 2026-09-22 04:17:14 → 2026-09-22 06:08:27, 6673 s, peak 6.92 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