naphthalene+CN+OCH3 C12H9NO

B_0b76f8c1dc · SMILES COc1cccc2cc(C#N)ccc12 · InChIKey SZIXGQQWKQBXSX-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 1312 cm⁻¹ (7.6 µm), 160 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)

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	65.0	0.00	79.5	+14.5
2	105.7	6.43	123.3	+17.5
3	124.0	2.48	142.4	+18.4
4	139.0	2.33	154.0	+15.0
5	213.2	4.91	226.0	+12.8
6	221.6	1.17	234.2	+12.6
7	243.5	1.27	256.6	+13.1
8	292.9	0.02	302.5	+9.6
9	326.0	0.80	331.4	+5.4
10	394.8	0.90	402.0	+7.2
11	423.7	0.51	437.2	+13.5
12	453.6	3.08	470.1	+16.5
13	468.1	1.52	473.5	+5.4
14	524.7	3.57	529.8	+5.1
15	547.8	5.10	561.7	+13.8
16	564.6	3.77	575.5	+10.9
17	606.9	3.34	616.2	+9.3
18	624.2	0.84	637.9	+13.7
19	661.4	2.98	676.5	+15.1
20	687.2	0.53	692.9	+5.8
21	741.8	7.93	748.9	+7.1
22	761.4	15.34	775.5	+14.1
23	804.2	32.38	822.0	+17.8
24	843.0	5.78	849.5	+6.4
25	848.8	17.57	866.5	+17.7
26	872.9	6.72	894.7	+21.8
27	919.0	13.38	945.3	+26.3
28	951.0	8.76	961.4	+10.4
29	970.0	1.37	1003.5	+33.4
30	979.7	0.00	1011.6	+31.9
31	1020.2	3.84	1032.5	+12.3
32	1104.4	19.31	1110.0	+5.6
33	1138.7	82.34	1146.9	+8.2
34	1185.4	0.95	1188.2	+2.8
35	1185.6	1.60	1190.3	+4.7
36	1192.9	3.94	1193.0	+0.2
37	1211.5	5.26	1216.6	+5.1
38	1230.4	7.39	1233.7	+3.3
39	1256.9	31.39	1245.8	-11.1
40	1287.3	37.39	1294.4	+7.0
41	1311.7	160.42	1320.9	+9.2
42	1392.7	6.57	1384.1	-8.5
43	1402.0	18.68	1410.2	+8.2
44	1426.4	53.36	1435.2	+8.8
45	1476.9	72.53	1489.5	+12.6
46	1503.1	3.42	1511.0	+7.9
47	1513.3	7.34	1528.2	+14.9
48	1520.7	6.34	1530.7	+10.0
49	1533.7	32.69	1537.6	+3.9
50	1552.9	12.71	1581.4	+28.5
51	1628.6	57.09	1661.0	+32.4
52	1652.5	40.71	1680.1	+27.5
53	1680.3	5.57	1727.5	+47.1
54	2345.9	46.98	2385.8	+39.9
55	3031.9	57.67	3067.6	+35.7
56	3093.8	37.80	3141.7	+47.8
57	3163.8	20.17	3206.7	+42.9
58	3190.7	2.03	3233.6	+42.9
59	3206.3	9.51	3249.7	+43.4
60	3209.1	15.95	3251.3	+42.3
61	3216.2	1.71	3258.4	+42.2
62	3231.4	11.67	3275.7	+44.3
63	3238.5	3.45	3281.9	+43.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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 06:01:22 → 2026-09-26 07:01:01, 3579 s, peak 4.59 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