naphthalene+CN+vinyl C13H9N

B_2befc3fbbc · SMILES C=Cc1ccc2cccc(C#N)c2c1 · InChIKey QMJJJQQZTUBUFB-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 855 cm⁻¹ (11.7 µm), 43 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-hel1-16
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	51.7	0.16	82.9	+31.3
2	93.5	2.17	110.1	+16.6
3	115.8	5.28	130.7	+14.9
4	149.4	0.04	156.6	+7.2
5	191.5	1.12	202.3	+10.8
6	205.1	0.02	214.6	+9.5
7	279.0	1.21	286.1	+7.1
8	346.6	2.21	355.6	+9.0
9	379.4	1.87	385.0	+5.6
10	388.9	0.61	404.0	+15.1
11	467.2	12.17	476.7	+9.4
12	481.6	0.88	486.3	+4.7
13	493.9	0.01	503.7	+9.8
14	510.2	0.03	516.4	+6.2
15	561.4	0.78	563.6	+2.2
16	580.5	0.89	594.0	+13.5
17	607.7	0.20	618.4	+10.8
18	634.8	1.64	645.5	+10.7
19	709.9	1.07	715.0	+5.1
20	717.1	3.88	722.8	+5.7
21	737.6	0.60	746.0	+8.4
22	767.8	13.93	778.2	+10.5
23	812.0	0.29	825.4	+13.4
24	855.0	42.77	869.5	+14.5
25	872.8	1.07	881.3	+8.5
26	912.4	1.51	920.8	+8.4
27	924.7	32.49	940.9	+16.2
28	931.5	16.74	955.5	+24.0
29	933.1	3.39	967.3	+34.2
30	967.4	0.07	994.0	+26.6
31	985.3	1.15	1017.9	+32.7
32	1036.4	14.60	1049.9	+13.4
33	1049.6	0.75	1052.3	+2.7
34	1055.1	4.80	1060.9	+5.8
35	1102.7	2.78	1109.0	+6.3
36	1193.0	2.05	1179.7	-13.4
37	1202.4	1.06	1205.4	+3.0
38	1229.5	3.32	1230.4	+0.9
39	1255.2	1.26	1254.5	-0.7
40	1277.1	1.88	1287.3	+10.2
41	1307.8	3.08	1314.7	+6.9
42	1348.1	3.61	1349.4	+1.4
43	1371.0	11.22	1362.1	-9.0
44	1413.5	8.56	1415.7	+2.2
45	1431.4	5.82	1433.0	+1.5
46	1461.8	5.00	1473.3	+11.5
47	1496.8	0.39	1508.5	+11.7
48	1503.5	1.03	1520.1	+16.6
49	1557.0	8.53	1583.8	+26.8
50	1623.2	8.46	1657.8	+34.6
51	1647.3	5.39	1675.3	+28.0
52	1676.5	16.78	1719.8	+43.3
53	1711.3	5.15	1748.1	+36.7
54	2339.1	34.21	2379.5	+40.4
55	3159.4	11.59	3202.0	+42.6
56	3174.8	4.35	3216.0	+41.2
57	3185.2	1.77	3229.1	+43.9
58	3188.6	10.22	3231.2	+42.6
59	3196.3	3.13	3239.5	+43.2
60	3207.8	11.94	3250.1	+42.3
61	3213.8	15.78	3257.6	+43.8
62	3221.9	10.77	3263.8	+41.9
63	3252.3	13.93	3296.3	+44.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-28 19:01:58 → 2026-09-28 20:02:30, 3631 s, peak 4.65 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