naphthalene+CHO+CF3 C12H7F3O

B_39ca71500c · SMILES O=Cc1ccc2c(C(F)(F)F)cccc2c1 · InChIKey BSLSGOWVZLPDME-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 1177 cm⁻¹ (8.5 µm), 252 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 — 2026-09-29, ubuntu-32gb-hel1-14
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)

63 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	37.3	0.45	65.2	+27.9
2	63.1	2.64	83.0	+19.9
3	119.4	0.11	133.1	+13.6
4	132.8	4.40	138.8	+6.1
5	151.2	7.72	181.5	+30.3
6	186.3	2.29	193.3	+7.0
7	205.5	0.56	214.3	+8.8
8	278.4	0.83	289.6	+11.2
9	303.0	0.22	309.3	+6.2
10	332.9	3.00	335.8	+2.9
11	344.3	0.02	350.4	+6.1
12	434.4	4.62	438.9	+4.6
13	439.1	2.38	444.4	+5.2
14	440.6	3.12	445.8	+5.2
15	502.4	1.60	513.7	+11.4
16	515.9	5.37	520.6	+4.7
17	540.5	2.01	544.3	+3.8
18	554.6	4.82	559.5	+4.9
19	616.5	1.23	623.6	+7.1
20	618.4	22.69	627.1	+8.7
21	667.7	0.24	674.4	+6.7
22	671.1	6.17	679.8	+8.7
23	738.8	3.75	745.2	+6.4
24	753.9	40.86	760.5	+6.6
25	766.2	7.49	774.8	+8.6
26	821.1	34.14	833.0	+11.8
27	838.7	12.28	848.6	+10.0
28	840.9	0.78	850.8	+9.9
29	930.5	15.61	944.4	+13.9
30	953.9	0.74	975.0	+21.1
31	969.5	3.39	978.7	+9.2
32	969.9	58.34	995.0	+25.1
33	991.8	2.60	1009.0	+17.2
34	1001.5	10.04	1021.8	+20.3
35	1034.4	0.55	1055.4	+21.0
36	1095.1	34.83	1100.2	+5.2
37	1154.4	45.78	1160.1	+5.7
38	1176.6	252.36	1181.5	+4.9
39	1186.3	172.00	1197.1	+10.8
40	1191.8	33.23	1201.8	+9.9
41	1207.9	35.71	1217.0	+9.0
42	1229.9	37.77	1238.2	+8.3
43	1260.6	58.97	1259.1	-1.5
44	1297.4	58.88	1301.4	+4.0
45	1336.3	171.10	1354.5	+18.2
46	1390.6	31.86	1384.3	-6.3
47	1409.8	23.98	1414.6	+4.8
48	1418.3	14.89	1427.2	+8.9
49	1451.4	5.59	1455.7	+4.3
50	1478.4	7.78	1493.2	+14.8
51	1514.1	22.66	1530.5	+16.4
52	1567.0	19.36	1595.4	+28.4
53	1631.5	9.25	1662.5	+31.1
54	1660.0	34.45	1689.8	+29.8
55	1678.5	57.61	1725.1	+46.6
56	1800.3	230.71	1833.8	+33.6
57	2914.7	159.50	2964.9	+50.3
58	3185.5	9.22	3228.0	+42.5
59	3192.5	2.08	3235.0	+42.5
60	3205.9	0.21	3249.1	+43.3
61	3212.8	15.07	3254.7	+41.9
62	3236.8	2.92	3280.3	+43.4
63	3247.2	2.51	3289.3	+42.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 13 cm⁻¹; wb97x max |Δω| 6 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-hel1-14, 2026-09-29 09:55:27 → 2026-09-29 11:21:25, 5157 s, peak 5.5 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