naphthalene+NH2+vinyl C12H11N

B_1e29898f14 · SMILES C=Cc1cccc2cccc(N)c12 · InChIKey BXUFHTLARJSZEQ-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 705 cm⁻¹ (14.2 µm), 193 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 — 2026-09-28, 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)

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	68.0	0.27	82.0	+14.0
2	127.0	1.35	140.4	+13.4
3	156.4	0.17	171.1	+14.8
4	200.7	3.25	205.9	+5.2
5	254.1	5.26	264.9	+10.8
6	297.6	14.33	306.6	+9.0
7	315.3	4.72	325.4	+10.1
8	349.1	1.63	350.8	+1.7
9	395.7	33.41	420.8	+25.1
10	470.3	5.38	477.6	+7.3
11	480.6	3.54	485.3	+4.6
12	483.6	2.53	494.0	+10.4
13	518.2	0.50	526.1	+8.0
14	529.2	0.88	534.6	+5.4
15	560.7	1.57	566.0	+5.3
16	595.9	15.38	604.2	+8.3
17	636.1	39.06	650.4	+14.3
18	671.9	39.58	680.0	+8.1
19	705.4	192.90	719.2	+13.9
20	718.2	15.36	727.2	+9.0
21	772.3	28.22	786.4	+14.1
22	784.3	29.74	795.5	+11.2
23	801.6	1.12	806.5	+4.9
24	819.9	3.34	828.0	+8.0
25	842.5	50.01	860.0	+17.5
26	863.5	3.70	888.5	+25.0
27	917.2	0.30	938.1	+20.9
28	938.9	33.93	969.1	+30.2
29	956.8	0.16	989.7	+32.9
30	976.9	0.70	1006.3	+29.4
31	1002.2	3.74	1012.1	+9.9
32	1049.0	4.91	1057.9	+8.9
33	1053.1	18.97	1069.3	+16.2
34	1067.7	1.38	1073.4	+5.7
35	1115.4	1.48	1120.7	+5.3
36	1152.7	3.87	1158.1	+5.4
37	1171.3	2.19	1163.3	-8.0
38	1201.2	2.51	1203.1	+1.9
39	1207.2	3.25	1212.0	+4.9
40	1255.9	0.15	1249.2	-6.8
41	1269.7	9.96	1278.2	+8.5
42	1325.7	18.58	1331.7	+6.0
43	1339.1	15.16	1339.9	+0.8
44	1387.0	11.35	1386.7	-0.3
45	1397.3	26.71	1401.6	+4.3
46	1424.6	5.85	1432.0	+7.4
47	1472.7	5.49	1478.9	+6.3
48	1483.7	6.40	1493.3	+9.6
49	1505.4	20.34	1524.6	+19.2
50	1568.8	15.21	1598.9	+30.1
51	1630.6	35.52	1665.2	+34.6
52	1651.5	1.33	1677.9	+26.5
53	1665.8	19.59	1704.8	+39.1
54	1694.9	92.25	1717.9	+23.0
55	1702.5	9.27	1733.3	+30.8
56	3160.4	6.93	3199.2	+38.7
57	3168.0	18.36	3212.3	+44.3
58	3175.3	3.46	3223.1	+47.8
59	3179.6	2.22	3223.5	+44.0
60	3186.0	7.94	3229.5	+43.6
61	3196.0	22.30	3239.6	+43.5
62	3203.9	40.61	3247.2	+43.3
63	3210.3	17.99	3254.0	+43.7
64	3243.0	15.48	3287.3	+44.3
65	3533.4	11.08	3584.6	+51.2
66	3631.3	13.49	3683.9	+52.6

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-hel1-21, 2026-09-28 19:26:37 → 2026-09-28 20:28:41, 3723 s, peak 4.71 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