naphthalene+CH3+NH2 C11H11N

B_6511f0f38b · SMILES Cc1cccc2c(N)cccc12 · InChIKey RXMBXSHMGQNEKV-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 707 cm⁻¹ (14.1 µm), 217 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-hel1-18
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	99.1	1.00	104.6	+5.5
2	170.1	1.01	171.6	+1.5
3	194.3	1.36	198.6	+4.3
4	211.1	0.83	218.4	+7.3
5	262.9	2.06	268.6	+5.8
6	278.1	6.84	282.6	+4.4
7	316.1	23.33	332.1	+16.0
8	355.4	7.16	365.7	+10.3
9	466.9	1.38	471.1	+4.2
10	477.5	0.35	490.2	+12.7
11	486.6	12.75	497.1	+10.6
12	506.5	0.54	511.9	+5.4
13	520.4	1.17	525.7	+5.3
14	542.4	2.86	545.7	+3.3
15	595.9	6.20	607.3	+11.3
16	643.2	93.06	656.6	+13.4
17	654.3	2.39	664.0	+9.6
18	706.7	216.81	721.6	+14.9
19	742.2	11.86	751.2	+9.0
20	795.0	79.90	802.8	+7.8
21	798.6	5.46	808.8	+10.2
22	827.5	11.12	843.2	+15.8
23	865.5	5.29	877.2	+11.7
24	869.8	2.57	892.7	+23.0
25	904.7	1.31	928.5	+23.9
26	924.5	4.21	935.1	+10.6
27	956.5	0.53	989.6	+33.1
28	963.0	0.51	995.3	+32.2
29	1029.8	2.13	1033.3	+3.5
30	1077.7	2.13	1083.7	+6.0
31	1088.7	2.36	1100.7	+12.0
32	1111.2	7.07	1107.7	-3.5
33	1151.0	0.78	1158.0	+7.0
34	1191.5	5.23	1188.4	-3.1
35	1207.3	1.19	1208.0	+0.6
36	1220.9	0.07	1229.0	+8.1
37	1255.0	1.13	1246.7	-8.3
38	1276.2	0.93	1287.8	+11.6
39	1322.2	33.00	1327.4	+5.3
40	1396.0	1.73	1387.7	-8.3
41	1405.0	9.78	1412.3	+7.3
42	1443.7	0.73	1452.5	+8.8
43	1461.0	45.08	1470.1	+9.1
44	1474.7	14.10	1487.0	+12.3
45	1512.7	11.53	1517.0	+4.3
46	1514.5	6.20	1530.2	+15.7
47	1533.1	9.57	1538.6	+5.6
48	1572.3	36.31	1602.2	+29.8
49	1639.4	18.94	1669.4	+30.1
50	1654.7	12.56	1681.4	+26.7
51	1674.8	6.97	1713.7	+38.9
52	1699.3	106.07	1722.5	+23.2
53	3039.2	30.84	3075.9	+36.8
54	3088.7	20.81	3140.3	+51.7
55	3125.6	19.06	3173.3	+47.7
56	3169.8	21.43	3214.1	+44.2
57	3176.2	10.98	3220.3	+44.1
58	3191.1	12.11	3234.7	+43.6
59	3191.7	32.44	3236.2	+44.5
60	3208.8	28.10	3254.0	+45.2
61	3221.9	14.94	3266.2	+44.3
62	3538.2	5.40	3588.1	+49.9
63	3631.5	7.40	3682.9	+51.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-30 12:25:04 → 2026-09-30 13:15:24, 3020 s, peak 4.09 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