naphthalene+CH3+vinyl C13H12

B_4fd87edc8b · SMILES C=Cc1ccc(C)c2ccccc12 · InChIKey HMVKUYRSSLDCER-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

54 infrared-active bands (500–3500 cm⁻¹); the strongest at 3039 cm⁻¹ (3.3 µm), 35 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-hel1-21
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)

69 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	81.9	0.28	102.9	+21.0
2	112.0	0.11	133.2	+21.2
3	134.2	0.18	144.7	+10.5
4	185.6	0.54	199.9	+14.3
5	196.6	1.61	222.0	+25.4
6	232.3	0.81	244.1	+11.8
7	283.2	0.49	287.7	+4.5
8	314.4	0.27	320.9	+6.5
9	379.5	0.35	385.3	+5.8
10	423.4	3.88	432.4	+9.0
11	454.6	2.87	459.0	+4.3
12	482.1	0.03	490.8	+8.7
13	486.4	1.16	492.8	+6.4
14	526.6	0.33	530.7	+4.1
15	550.5	1.09	555.8	+5.3
16	611.0	0.90	616.5	+5.5
17	636.5	1.27	648.6	+12.1
18	708.0	7.18	715.4	+7.4
19	719.8	3.82	728.0	+8.3
20	734.1	0.66	741.7	+7.6
21	779.3	32.44	790.1	+10.8
22	803.1	5.75	813.6	+10.6
23	809.9	2.14	816.6	+6.8
24	854.9	22.68	868.0	+13.0
25	883.3	2.20	899.4	+16.0
26	932.8	33.27	968.1	+35.4
27	952.2	0.34	973.0	+20.8
28	954.9	1.10	984.5	+29.6
29	982.5	1.73	993.1	+10.6
30	988.2	0.10	1017.1	+28.9
31	1028.9	5.47	1036.1	+7.2
32	1038.5	17.84	1052.2	+13.8
33	1067.2	1.64	1072.4	+5.3
34	1075.6	0.98	1083.2	+7.6
35	1076.4	2.77	1084.5	+8.2
36	1090.2	0.26	1096.6	+6.4
37	1189.6	0.49	1177.6	-12.0
38	1191.5	1.52	1194.8	+3.4
39	1199.0	1.16	1199.0	-0.0
40	1252.5	1.50	1242.7	-9.8
41	1279.8	0.97	1286.3	+6.5
42	1304.4	2.21	1312.3	+7.9
43	1345.9	0.91	1353.0	+7.1
44	1376.6	3.47	1373.2	-3.4
45	1401.7	2.88	1408.5	+6.9
46	1421.1	7.41	1429.5	+8.3
47	1443.8	0.21	1455.6	+11.9
48	1469.6	1.19	1474.1	+4.4
49	1480.2	7.17	1485.6	+5.4
50	1505.2	0.99	1522.3	+17.1
51	1514.6	6.51	1525.5	+10.9
52	1530.5	6.35	1539.2	+8.7
53	1569.5	5.77	1597.4	+27.9
54	1636.3	0.41	1671.1	+34.9
55	1648.4	8.84	1679.0	+30.7
56	1673.8	1.17	1714.0	+40.3
57	1706.6	9.09	1740.0	+33.4
58	3038.6	34.84	3075.2	+36.6
59	3087.9	20.07	3139.5	+51.6
60	3126.6	17.83	3174.2	+47.6
61	3157.8	11.78	3199.5	+41.7
62	3168.2	7.11	3212.7	+44.5
63	3178.9	20.86	3222.7	+43.8
64	3183.7	1.98	3226.9	+43.1
65	3197.6	15.97	3241.0	+43.4
66	3203.0	20.90	3246.8	+43.8
67	3214.3	30.29	3258.9	+44.6
68	3218.8	13.93	3263.3	+44.5
69	3245.5	17.66	3289.9	+44.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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-hel1-21, 2026-09-30 02:25:33 → 2026-09-30 03:32:59, 4045 s, peak 4.99 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