naphthalene+NH2+OCH3 C11H11NO

B_12e7c9cf85 · SMILES COc1cc(N)cc2ccccc12 · InChIKey SFKZPTYRENGBTJ-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 1698 cm⁻¹ (5.9 µm), 222 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-hel1-18
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)

66 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	83.2	3.17	99.5	+16.3
2	113.9	4.64	124.8	+10.9
3	176.1	0.32	190.7	+14.6
4	201.2	0.98	210.3	+9.1
5	204.0	2.01	216.0	+12.0
6	270.8	2.72	277.1	+6.3
7	276.1	3.88	285.9	+9.8
8	297.7	29.21	316.6	+18.9
9	307.2	1.56	318.5	+11.3
10	384.8	2.08	390.3	+5.5
11	440.5	3.82	443.9	+3.4
12	442.3	0.87	455.6	+13.3
13	488.0	2.03	493.6	+5.5
14	532.6	10.09	546.3	+13.7
15	546.7	2.04	552.2	+5.5
16	606.3	188.78	618.5	+12.1
17	615.1	46.41	624.2	+9.1
18	642.1	33.93	656.0	+14.0
19	654.4	13.18	663.8	+9.4
20	679.5	166.28	691.5	+12.0
21	759.6	15.12	773.7	+14.1
22	780.8	6.47	791.0	+10.2
23	784.4	0.82	798.8	+14.5
24	817.4	0.73	843.8	+26.4
25	827.7	88.16	851.5	+23.9
26	876.4	3.87	898.4	+21.9
27	889.7	0.94	899.7	+10.0
28	952.8	1.43	990.4	+37.6
29	982.5	0.04	1016.4	+33.9
30	1010.0	19.97	1020.6	+10.6
31	1024.8	3.23	1037.0	+12.2
32	1059.7	3.88	1071.7	+11.9
33	1130.3	25.35	1135.2	+4.9
34	1150.3	26.94	1161.7	+11.5
35	1184.0	10.41	1183.6	-0.5
36	1185.7	0.96	1186.3	+0.6
37	1194.5	48.93	1203.1	+8.6
38	1219.8	48.09	1224.3	+4.5
39	1228.8	19.61	1232.0	+3.2
40	1268.8	86.75	1274.8	+6.0
41	1280.1	19.66	1283.0	+2.9
42	1339.5	100.52	1333.8	-5.7
43	1398.9	3.25	1403.1	+4.2
44	1424.7	13.12	1432.5	+7.8
45	1455.4	116.90	1460.8	+5.4
46	1492.0	0.29	1500.2	+8.2
47	1509.5	24.94	1522.4	+12.9
48	1514.8	20.77	1526.0	+11.2
49	1519.6	5.48	1531.8	+12.3
50	1536.4	23.08	1544.0	+7.7
51	1567.2	25.07	1596.3	+29.0
52	1634.3	67.23	1667.0	+32.6
53	1663.0	38.15	1688.0	+25.0
54	1684.6	53.53	1712.1	+27.4
55	1697.6	221.78	1733.0	+35.4
56	3025.8	57.56	3062.3	+36.5
57	3084.4	42.96	3133.2	+48.8
58	3156.6	24.07	3199.8	+43.3
59	3173.0	1.03	3217.7	+44.8
60	3176.0	18.04	3219.8	+43.8
61	3187.9	25.33	3231.5	+43.5
62	3201.2	35.17	3244.7	+43.5
63	3213.0	12.24	3259.0	+46.0
64	3226.5	11.56	3270.5	+44.0
65	3543.0	11.37	3592.2	+49.1
66	3641.5	6.26	3691.7	+50.2

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-hel1-18, 2026-09-27 04:46:47 → 2026-09-27 05:42:24, 3336 s, peak 4.51 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