naphthalene+vinyl+vinyl C14H12

B_0c1fb09216 · SMILES C=Cc1cc2ccccc2cc1C=C · InChIKey NJQWIEPATFQIBE-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 936 cm⁻¹ (10.7 µm), 60 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 — 2026-09-26, 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)

72 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	77.7	0.25	96.9	+19.2
2	78.8	0.07	108.2	+29.4
3	116.5	0.82	137.9	+21.5
4	120.2	0.12	144.0	+23.8
5	181.8	0.49	193.5	+11.6
6	214.8	0.43	226.4	+11.6
7	279.0	0.00	289.4	+10.3
8	280.9	0.66	292.6	+11.7
9	349.4	1.32	354.6	+5.1
10	375.3	0.74	378.1	+2.7
11	413.5	1.23	423.2	+9.8
12	468.8	3.62	476.2	+7.5
13	473.0	3.20	477.7	+4.7
14	493.8	5.94	498.7	+4.9
15	536.7	0.01	547.4	+10.7
16	585.5	0.64	586.7	+1.2
17	607.7	0.50	621.1	+13.4
18	640.2	3.37	643.2	+3.0
19	656.6	2.48	663.1	+6.6
20	708.6	8.70	719.6	+11.0
21	754.0	0.10	762.1	+8.1
22	766.9	30.04	775.4	+8.5
23	769.2	0.38	783.4	+14.1
24	796.6	2.10	809.4	+12.8
25	834.6	0.00	843.3	+8.7
26	867.9	0.20	882.5	+14.6
27	907.1	23.11	919.9	+12.8
28	921.1	15.46	931.3	+10.2
29	925.0	1.64	940.6	+15.7
30	936.1	11.88	972.2	+36.1
31	936.4	47.82	972.3	+35.9
32	957.3	5.06	988.2	+30.9
33	988.3	0.00	1016.7	+28.4
34	1027.8	27.92	1048.3	+20.5
35	1043.6	8.71	1053.0	+9.4
36	1049.2	0.65	1057.8	+8.5
37	1051.7	1.40	1072.5	+20.8
38	1083.3	4.50	1087.3	+4.0
39	1124.6	0.88	1138.2	+13.6
40	1177.5	3.39	1163.4	-14.0
41	1186.7	0.21	1182.9	-3.9
42	1214.9	4.09	1217.1	+2.2
43	1256.8	0.18	1250.9	-5.9
44	1266.1	0.04	1267.8	+1.7
45	1305.6	4.48	1310.7	+5.1
46	1340.3	0.43	1348.0	+7.6
47	1344.9	1.89	1352.6	+7.7
48	1374.4	0.01	1385.3	+10.8
49	1409.1	0.05	1401.2	-7.9
50	1422.5	0.31	1425.8	+3.4
51	1459.9	6.73	1465.5	+5.6
52	1470.6	8.21	1476.4	+5.8
53	1495.1	0.35	1514.0	+18.9
54	1507.2	1.18	1526.9	+19.7
55	1544.6	11.44	1568.3	+23.8
56	1618.6	0.02	1649.6	+31.0
57	1650.4	1.15	1682.7	+32.3
58	1677.9	1.67	1727.9	+50.0
59	1706.3	3.26	1739.9	+33.6
60	1710.2	7.84	1741.3	+31.1
61	3156.6	10.16	3198.7	+42.2
62	3163.1	3.25	3201.8	+38.7
63	3167.3	6.36	3211.2	+43.9
64	3170.9	18.70	3217.0	+46.1
65	3177.0	3.26	3220.5	+43.4
66	3181.3	0.01	3225.1	+43.8
67	3188.0	14.59	3232.5	+44.4
68	3191.0	2.02	3234.7	+43.7
69	3195.3	37.86	3238.3	+43.0
70	3208.2	36.41	3250.9	+42.7
71	3245.8	4.86	3290.2	+44.4
72	3246.1	29.72	3290.4	+44.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-26 07:41:55 → 2026-09-26 08:54:00, 4324 s, peak 5.22 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