naphthalene+OH+NH2 C10H9NO

B_07567ef8b1 · SMILES Nc1ccc2cc(O)ccc2c1 · InChIKey SERBLGFKBWPCJD-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

38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1308 cm⁻¹ (7.6 µm), 267 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)

57 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	92.1	1.77	103.9	+11.8
2	183.1	3.73	189.9	+6.8
3	221.7	2.11	233.6	+11.8
4	241.1	2.75	249.6	+8.4
5	279.6	27.90	300.8	+21.2
6	302.4	115.38	364.7	+62.3
7	357.3	4.36	388.4	+31.1
8	386.1	10.42	402.2	+16.1
9	408.0	1.04	424.0	+16.0
10	429.9	2.10	435.3	+5.4
11	468.5	2.95	477.8	+9.3
12	480.5	5.75	491.8	+11.3
13	540.6	1.30	544.9	+4.4
14	568.8	50.33	578.8	+10.0
15	595.8	59.91	600.0	+4.2
16	641.7	221.14	654.0	+12.2
17	676.9	111.86	690.1	+13.3
18	705.9	20.03	709.8	+3.9
19	752.9	1.03	771.4	+18.5
20	773.6	3.43	780.9	+7.3
21	798.8	16.68	817.2	+18.4
22	819.3	19.70	835.4	+16.2
23	855.8	26.91	873.3	+17.5
24	866.1	18.34	883.0	+16.9
25	878.8	35.24	902.4	+23.6
26	932.4	2.14	967.8	+35.4
27	950.4	0.73	969.3	+18.8
28	960.6	27.76	984.0	+23.3
29	988.6	4.74	999.3	+10.6
30	1128.7	1.56	1133.7	+5.0
31	1163.0	46.53	1163.4	+0.4
32	1186.4	18.61	1182.0	-4.4
33	1191.6	67.48	1191.0	-0.6
34	1225.0	3.16	1230.3	+5.3
35	1234.7	48.91	1257.0	+22.3
36	1294.7	6.46	1302.0	+7.3
37	1308.0	267.39	1307.8	-0.2
38	1324.5	1.14	1335.3	+10.8
39	1413.8	20.36	1422.6	+8.8
40	1424.0	4.98	1425.9	+1.8
41	1434.5	54.89	1433.6	-1.0
42	1493.4	5.35	1511.5	+18.1
43	1542.3	1.68	1563.4	+21.1
44	1570.1	118.79	1600.2	+30.1
45	1631.2	16.31	1663.0	+31.8
46	1677.3	65.64	1700.6	+23.3
47	1693.3	114.86	1718.6	+25.3
48	1702.1	45.03	1746.0	+43.9
49	3160.2	18.96	3204.9	+44.7
50	3165.5	23.19	3210.5	+45.1
51	3171.4	10.81	3215.8	+44.4
52	3188.3	27.77	3232.5	+44.2
53	3191.6	19.67	3235.7	+44.1
54	3202.6	10.27	3246.2	+43.6
55	3540.8	11.25	3589.6	+48.9
56	3638.6	6.50	3688.8	+50.2
57	3756.3	53.78	3795.9	+39.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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 16:01:15 → 2026-09-27 16:48:58, 2862 s, peak 3.87 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