naphthalene+CN+COOH C12H7NO2

B_187bffba6f · SMILES N#Cc1cc(C(=O)O)c2ccccc2c1 · InChIKey UZINDHOUKODBOO-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

37 infrared-active bands (500–3500 cm⁻¹); the strongest at 1810 cm⁻¹ (5.5 µm), 257 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 — 2026-09-27, 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)

60 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	24.0	1.80	80.2	+56.2
2	83.1	0.93	105.5	+22.4
3	108.5	0.64	122.7	+14.2
4	121.3	5.08	140.0	+18.7
5	191.1	1.63	203.0	+12.0
6	217.7	1.44	228.2	+10.6
7	245.1	5.00	263.2	+18.1
8	343.2	5.02	353.4	+10.2
9	370.9	0.16	375.5	+4.6
10	399.9	4.14	415.3	+15.4
11	410.5	1.83	417.4	+6.8
12	442.7	1.95	453.6	+10.9
13	451.9	0.97	467.5	+15.5
14	510.0	0.27	522.9	+12.9
15	536.9	0.12	546.2	+9.3
16	560.9	5.16	579.6	+18.7
17	619.9	17.57	629.8	+9.9
18	620.6	106.81	638.7	+18.2
19	633.5	10.99	655.0	+21.6
20	659.4	7.88	679.1	+19.7
21	679.7	53.72	690.8	+11.1
22	756.5	4.52	764.4	+7.8
23	759.5	4.97	778.0	+18.4
24	777.3	35.23	789.1	+11.9
25	805.7	28.44	819.4	+13.7
26	878.3	1.05	886.8	+8.5
27	890.3	4.92	912.5	+22.2
28	934.1	16.28	956.3	+22.2
29	945.2	0.66	961.0	+15.9
30	949.5	0.62	966.5	+16.9
31	977.1	3.38	1006.6	+29.5
32	1014.0	0.48	1027.6	+13.6
33	1018.5	20.11	1046.5	+28.0
34	1064.9	2.27	1077.3	+12.3
35	1155.1	120.65	1168.5	+13.4
36	1178.3	206.91	1172.0	-6.3
37	1201.0	44.53	1215.1	+14.1
38	1211.7	28.98	1224.6	+12.9
39	1246.9	34.09	1253.4	+6.5
40	1264.4	13.46	1261.3	-3.1
41	1307.7	4.82	1320.7	+13.0
42	1380.1	79.01	1388.0	+7.9
43	1395.4	23.29	1394.3	-1.1
44	1406.4	9.67	1413.8	+7.4
45	1429.2	4.36	1441.6	+12.5
46	1461.1	3.46	1479.5	+18.4
47	1499.4	5.80	1517.7	+18.3
48	1553.0	41.92	1581.9	+28.9
49	1618.9	10.07	1651.3	+32.5
50	1651.4	1.92	1682.3	+30.9
51	1676.1	9.00	1719.6	+43.5
52	1810.0	256.98	1845.8	+35.8
53	2348.8	38.83	2388.4	+39.6
54	3187.4	0.31	3230.2	+42.8
55	3197.1	13.62	3239.6	+42.6
56	3207.9	4.04	3250.4	+42.6
57	3213.2	23.26	3255.1	+41.9
58	3256.7	1.24	3299.6	+42.9
59	3275.4	9.00	3320.2	+44.7
60	3701.3	95.58	3740.8	+39.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-27 01:08:30 → 2026-09-27 02:15:53, 4043 s, peak 5.07 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