naphthalene+OH+vinyl C12H10O

B_55cca3aaf2 · SMILES C=Cc1ccc2cc(O)ccc2c1 · InChIKey XVZWMPLMWUJTCE-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1319 cm⁻¹ (7.6 µm), 166 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 — 2026-09-30, ubuntu-32gb-hel1-18
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	21.2	0.13	71.5	+50.2
2	90.7	0.55	90.3	-0.3
3	167.6	0.67	174.6	+7.0
4	187.0	3.06	194.5	+7.5
5	208.3	0.03	212.4	+4.2
6	291.2	2.81	297.9	+6.7
7	327.0	113.79	359.3	+32.3
8	351.9	5.82	402.4	+50.5
9	404.6	1.15	408.3	+3.7
10	409.8	0.26	422.2	+12.4
11	433.5	12.03	440.8	+7.3
12	479.8	5.29	485.4	+5.6
13	516.0	4.02	519.7	+3.6
14	538.0	0.02	542.2	+4.2
15	539.1	0.43	548.2	+9.1
16	599.5	1.96	603.5	+4.0
17	635.5	3.22	648.3	+12.8
18	689.1	0.59	692.2	+3.2
19	716.6	0.17	728.0	+11.4
20	768.1	3.14	776.2	+8.1
21	769.1	2.72	782.2	+13.1
22	804.5	21.84	821.7	+17.2
23	834.9	6.89	847.6	+12.7
24	850.2	14.32	858.0	+7.8
25	884.4	29.37	899.0	+14.5
26	899.1	15.87	921.3	+22.2
27	915.5	37.19	954.3	+38.8
28	941.6	4.27	958.2	+16.5
29	951.2	23.19	972.8	+21.7
30	967.1	0.47	994.9	+27.8
31	986.5	6.36	996.6	+10.1
32	1035.3	14.24	1046.9	+11.7
33	1081.4	8.86	1083.0	+1.6
34	1164.7	8.48	1157.3	-7.5
35	1180.2	32.21	1176.4	-3.8
36	1192.1	55.99	1187.4	-4.7
37	1202.2	32.35	1207.9	+5.8
38	1236.1	48.25	1253.3	+17.3
39	1262.7	42.41	1256.8	-5.9
40	1299.8	28.80	1305.7	+5.9
41	1318.7	165.93	1324.6	+5.9
42	1351.8	7.68	1355.9	+4.1
43	1402.0	26.35	1409.1	+7.1
44	1422.4	6.70	1416.0	-6.4
45	1433.4	3.15	1435.2	+1.8
46	1468.7	9.98	1478.6	+9.9
47	1483.8	6.93	1496.4	+12.7
48	1536.1	46.63	1555.3	+19.2
49	1559.4	79.96	1586.3	+26.9
50	1624.6	14.57	1655.5	+30.9
51	1668.8	0.38	1703.4	+34.6
52	1691.5	116.60	1735.5	+44.0
53	1713.5	6.52	1745.7	+32.2
54	3147.3	22.73	3191.3	+44.0
55	3164.7	18.41	3208.9	+44.2
56	3169.4	2.72	3210.3	+40.9
57	3175.6	8.84	3219.4	+43.8
58	3184.9	10.00	3229.7	+44.8
59	3192.2	32.06	3235.6	+43.4
60	3194.0	15.89	3237.9	+43.9
61	3206.5	9.52	3249.6	+43.1
62	3247.1	17.06	3291.7	+44.6
63	3754.0	66.11	3793.2	+39.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 17 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-hel1-18, 2026-09-29 23:12:17 → 2026-09-30 00:05:07, 3170 s, peak 4.27 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