naphthalene+OH+vinyl C12H10O

B_3bb0486b62 · SMILES C=Cc1cccc2c(O)cccc12 · InChIKey CPRBBQMFHZNIQN-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

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1314 cm⁻¹ (7.6 µm), 77 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-hel1-16
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	73.2	0.16	89.5	+16.3
2	110.7	0.38	125.2	+14.5
3	177.8	3.00	190.7	+12.9
4	183.5	0.69	197.5	+14.0
5	244.3	0.53	251.1	+6.8
6	271.4	10.30	277.3	+5.9
7	312.4	9.10	319.2	+6.8
8	357.8	19.20	364.6	+6.8
9	373.4	85.73	437.9	+64.5
10	466.1	2.43	474.2	+8.2
11	475.2	0.63	482.1	+6.9
12	478.7	0.37	491.7	+13.0
13	522.4	5.78	526.8	+4.4
14	538.9	2.93	545.3	+6.4
15	574.5	1.65	580.9	+6.3
16	596.8	0.53	608.6	+11.8
17	632.9	1.09	646.2	+13.2
18	681.0	1.13	689.1	+8.1
19	729.3	3.34	742.1	+12.8
20	743.2	7.91	749.9	+6.6
21	796.4	31.40	800.5	+4.1
22	797.4	58.43	812.0	+14.6
23	839.6	1.85	859.0	+19.4
24	860.9	1.15	877.9	+17.0
25	869.7	1.63	883.4	+13.6
26	918.4	28.98	928.4	+10.0
27	930.5	6.59	952.6	+22.0
28	934.0	27.81	968.6	+34.6
29	957.1	0.75	989.7	+32.6
30	979.4	0.46	1011.5	+32.2
31	1036.9	19.83	1050.7	+13.8
32	1057.7	1.10	1062.4	+4.7
33	1101.8	17.87	1106.0	+4.2
34	1110.2	16.91	1117.3	+7.1
35	1162.6	51.48	1172.2	+9.6
36	1201.3	2.55	1183.5	-17.8
37	1205.3	8.96	1207.9	+2.6
38	1235.4	23.49	1233.6	-1.8
39	1266.6	62.56	1281.3	+14.8
40	1277.5	7.48	1288.3	+10.8
41	1314.2	77.49	1317.6	+3.5
42	1342.7	8.12	1347.5	+4.8
43	1387.7	4.87	1383.3	-4.4
44	1410.9	12.61	1417.3	+6.5
45	1449.5	53.41	1453.3	+3.8
46	1476.8	15.22	1488.0	+11.2
47	1487.2	8.79	1498.3	+11.0
48	1512.0	8.16	1530.2	+18.3
49	1571.9	21.27	1602.2	+30.3
50	1636.3	42.65	1671.5	+35.1
51	1647.3	30.41	1674.9	+27.6
52	1680.0	22.72	1722.2	+42.1
53	1707.1	6.82	1741.3	+34.2
54	3158.8	10.73	3199.9	+41.1
55	3167.8	29.49	3212.0	+44.1
56	3168.2	0.82	3213.3	+45.1
57	3188.8	10.93	3232.1	+43.3
58	3195.5	15.86	3239.0	+43.5
59	3205.3	18.35	3248.9	+43.6
60	3225.7	14.24	3270.2	+44.5
61	3231.6	6.22	3275.3	+43.7
62	3245.5	17.65	3289.9	+44.4
63	3753.1	51.38	3792.8	+39.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-29 04:54:20 → 2026-09-29 05:47:11, 3170 s, peak 4.37 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