naphthalene+CN+vinyl C13H9N

B_4ff67f9ea2 · SMILES C=Cc1ccc2ccccc2c1C#N · InChIKey HDXHPFQDRLFYFD-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 846 cm⁻¹ (11.8 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 — 2026-09-30, ubuntu-32gb-hel1-14
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	32.7	0.02	54.2	+21.5
2	94.2	2.79	100.9	+6.7
3	122.3	0.00	132.4	+10.1
4	143.2	5.23	162.1	+18.9
5	196.6	0.02	205.2	+8.6
6	200.4	0.97	209.3	+8.9
7	273.4	0.03	281.3	+7.9
8	356.3	1.04	365.5	+9.3
9	390.9	2.38	407.0	+16.1
10	397.4	0.53	408.5	+11.1
11	446.2	0.08	452.1	+5.9
12	463.5	12.59	475.5	+12.0
13	494.4	0.03	503.0	+8.6
14	514.0	3.59	526.3	+12.3
15	548.9	0.61	553.1	+4.2
16	581.0	0.03	594.7	+13.7
17	637.8	2.21	646.1	+8.4
18	638.7	1.94	647.4	+8.7
19	694.3	0.73	700.9	+6.6
20	728.1	3.31	732.6	+4.4
21	732.1	0.64	741.0	+8.9
22	775.4	26.01	786.9	+11.5
23	810.3	0.00	825.5	+15.2
24	845.9	42.55	858.4	+12.5
25	867.5	0.14	875.4	+7.8
26	891.7	0.73	909.8	+18.1
27	936.0	0.67	945.9	+9.8
28	939.3	38.21	970.6	+31.3
29	960.3	1.48	992.9	+32.6
30	974.5	0.82	1006.6	+32.1
31	999.3	0.01	1028.7	+29.3
32	1039.5	12.35	1052.6	+13.2
33	1056.0	1.01	1057.5	+1.5
34	1063.3	8.75	1073.8	+10.5
35	1075.1	1.10	1088.7	+13.7
36	1182.8	1.79	1176.4	-6.4
37	1196.2	1.31	1194.2	-2.0
38	1218.2	3.04	1217.3	-0.9
39	1254.3	3.37	1246.6	-7.7
40	1275.1	0.91	1291.2	+16.2
41	1303.7	5.18	1314.0	+10.3
42	1364.2	0.92	1370.1	+5.9
43	1377.8	4.00	1376.8	-1.0
44	1410.9	0.04	1417.3	+6.5
45	1415.1	5.43	1423.2	+8.1
46	1470.3	1.69	1483.9	+13.5
47	1488.1	6.81	1496.2	+8.0
48	1511.4	1.29	1526.5	+15.0
49	1562.6	11.14	1591.0	+28.5
50	1608.1	5.93	1640.8	+32.7
51	1650.3	12.37	1679.6	+29.3
52	1674.8	2.70	1719.0	+44.2
53	1708.1	1.19	1742.4	+34.3
54	2332.4	33.04	2373.0	+40.6
55	3175.6	4.86	3214.1	+38.5
56	3183.9	0.32	3227.4	+43.5
57	3186.1	2.22	3230.0	+44.0
58	3187.7	9.22	3232.1	+44.4
59	3195.8	11.33	3238.3	+42.6
60	3208.3	18.74	3250.9	+42.6
61	3217.0	18.00	3259.6	+42.6
62	3221.1	10.50	3264.9	+43.8
63	3254.9	12.07	3299.4	+44.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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-hel1-14, 2026-09-30 04:14:05 → 2026-09-30 05:19:16, 3910 s, peak 4.79 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