naphthalene+COOH+CF3 C12H7F3O2

B_258bf309a8 · SMILES O=C(O)c1cc2ccccc2cc1C(F)(F)F · InChIKey KBPDBCYMCFVLPX-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1836 cm⁻¹ (5.4 µm), 366 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-hel1-14
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)

66 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	31.8	0.96	76.6	+44.8
2	69.0	0.07	82.5	+13.5
3	78.8	0.27	98.4	+19.6
4	109.8	0.08	124.3	+14.5
5	167.8	0.70	175.0	+7.2
6	173.4	0.55	181.3	+7.9
7	204.6	0.39	212.1	+7.6
8	234.5	0.11	247.7	+13.2
9	270.6	1.50	274.0	+3.4
10	331.8	1.94	336.9	+5.1
11	341.3	0.12	347.2	+6.0
12	357.3	0.21	365.1	+7.9
13	381.4	1.73	390.0	+8.6
14	430.3	1.76	441.9	+11.6
15	493.4	9.88	497.2	+3.8
16	506.0	8.73	513.7	+7.6
17	519.0	7.46	528.2	+9.2
18	574.3	5.68	586.3	+12.0
19	581.5	16.55	588.0	+6.5
20	608.0	20.27	613.5	+5.5
21	611.1	13.75	618.3	+7.2
22	620.9	71.70	650.9	+30.0
23	651.4	7.30	658.6	+7.3
24	704.5	21.91	723.1	+18.6
25	717.9	25.00	727.6	+9.7
26	754.3	9.76	762.0	+7.7
27	768.2	14.90	777.0	+8.8
28	779.0	1.76	791.6	+12.6
29	786.4	49.92	804.7	+18.4
30	820.7	2.80	830.7	+10.0
31	876.5	0.49	889.4	+12.8
32	912.6	5.20	919.8	+7.2
33	930.9	29.52	948.8	+18.0
34	941.7	0.54	957.0	+15.3
35	969.0	9.12	996.7	+27.7
36	999.6	0.02	1021.8	+22.1
37	1010.5	69.83	1028.8	+18.2
38	1051.6	0.98	1061.8	+10.2
39	1114.0	68.39	1128.6	+14.6
40	1159.8	150.89	1171.1	+11.3
41	1189.4	231.36	1173.7	-15.7
42	1191.7	13.27	1210.6	+18.9
43	1207.1	81.32	1226.8	+19.7
44	1212.9	275.97	1237.5	+24.6
45	1244.6	47.20	1245.1	+0.5
46	1273.2	52.17	1284.2	+10.9
47	1312.5	9.45	1318.3	+5.8
48	1315.9	274.10	1337.7	+21.8
49	1365.1	48.88	1377.0	+12.0
50	1382.9	90.93	1399.8	+17.0
51	1411.6	2.75	1408.9	-2.8
52	1430.3	6.09	1435.6	+5.3
53	1491.7	7.08	1510.0	+18.3
54	1515.8	45.54	1537.3	+21.5
55	1552.8	1.33	1583.1	+30.4
56	1625.3	3.06	1657.0	+31.7
57	1654.8	1.26	1682.7	+28.0
58	1685.4	3.15	1733.5	+48.0
59	1835.6	365.62	1872.2	+36.6
60	3185.6	1.99	3228.3	+42.7
61	3190.4	0.38	3233.3	+43.0
62	3202.2	22.52	3244.7	+42.6
63	3213.7	24.55	3255.7	+41.9
64	3226.9	1.05	3270.3	+43.5
65	3231.2	0.62	3274.7	+43.5
66	3694.1	82.18	3733.8	+39.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-28 18:32:25 → 2026-09-28 20:11:59, 5973 s, peak 6.16 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