naphthalene+OCH3+CF3 C12H9F3O

B_2cfe9ba08f · SMILES COc1cc(C(F)(F)F)cc2ccccc12 · InChIKey DPHLTJFURFLYMP-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

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1348 cm⁻¹ (7.4 µm), 277 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 — 2026-09-28, ubuntu-32gb-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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)

69 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	21.2	0.09	59.4	+38.2
2	83.5	0.13	97.0	+13.5
3	85.5	3.41	118.3	+32.9
4	135.8	1.32	144.2	+8.4
5	153.7	2.27	174.6	+20.8
6	181.9	0.06	193.9	+12.0
7	202.8	1.96	212.7	+9.9
8	237.0	0.09	266.0	+29.0
9	284.6	2.52	287.4	+2.9
10	293.0	0.14	322.3	+29.3
11	316.2	0.16	323.5	+7.3
12	362.2	0.07	370.1	+7.9
13	393.1	0.97	399.9	+6.8
14	445.0	1.61	453.6	+8.6
15	479.4	1.82	483.9	+4.5
16	503.5	1.08	511.6	+8.1
17	513.4	1.39	518.1	+4.7
18	555.1	2.51	561.3	+6.1
19	555.9	2.45	564.0	+8.2
20	602.7	9.57	606.6	+4.0
21	634.2	4.34	639.1	+4.9
22	638.1	5.47	650.6	+12.4
23	685.8	1.85	697.4	+11.6
24	712.5	23.28	718.6	+6.1
25	769.6	19.07	779.9	+10.2
26	778.7	2.65	785.9	+7.2
27	789.4	13.68	802.0	+12.6
28	834.7	19.39	848.1	+13.4
29	875.7	5.75	882.1	+6.4
30	876.4	12.87	892.5	+16.1
31	901.4	17.80	922.3	+20.9
32	921.2	45.95	929.6	+8.4
33	964.5	2.35	994.7	+30.2
34	995.6	0.01	1024.6	+29.0
35	1023.5	4.92	1037.3	+13.8
36	1056.5	4.32	1064.1	+7.6
37	1117.2	38.48	1121.6	+4.4
38	1146.9	79.86	1155.7	+8.8
39	1177.3	252.56	1172.5	-4.7
40	1183.4	45.66	1198.3	+14.9
41	1184.9	1.87	1202.3	+17.4
42	1197.5	60.92	1203.2	+5.7
43	1210.4	128.95	1229.0	+18.6
44	1230.0	18.95	1238.3	+8.3
45	1247.0	41.77	1241.3	-5.6
46	1277.2	49.88	1279.5	+2.3
47	1289.1	208.86	1303.3	+14.2
48	1347.8	277.45	1350.2	+2.3
49	1395.3	10.45	1399.6	+4.3
50	1419.6	39.84	1428.6	+9.1
51	1452.8	145.05	1463.0	+10.2
52	1477.0	8.75	1489.4	+12.5
53	1506.5	14.10	1521.7	+15.2
54	1511.4	28.62	1528.5	+17.1
55	1520.4	6.27	1535.3	+15.0
56	1535.1	26.67	1547.8	+12.7
57	1564.6	17.99	1592.3	+27.7
58	1637.7	55.78	1669.8	+32.1
59	1663.9	21.65	1690.9	+27.0
60	1690.1	9.16	1734.4	+44.3
61	3032.4	51.96	3068.0	+35.6
62	3094.8	35.78	3142.7	+47.9
63	3163.6	20.48	3206.6	+43.0
64	3182.9	0.67	3226.0	+43.1
65	3193.8	15.92	3236.7	+42.9
66	3207.6	27.90	3250.3	+42.7
67	3224.8	1.87	3268.9	+44.1
68	3232.7	6.95	3276.6	+43.9
69	3240.0	4.19	3284.4	+44.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 13 cm⁻¹; wb97x max |Δω| 22 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-28 21:30:03 → 2026-09-28 22:59:55, 5391 s, peak 5.68 GB, deck 9e27bf8e9348
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