benzene+CH3+NH2 C7H9N

B_d62c8648e6 · SMILES NCc1ccccc1 · InChIKey WGQKYBSKWIADBV-UHFFFAOYSA-N

Cheap level done

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

45 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	55.0	94.1	+39.1
2	164.4	181.3	+16.9
3	258.4	270.9	+12.4
4	291.5	333.2	+41.8
5	414.9	424.4	+9.5
6	419.2	430.6	+11.5
7	481.9	490.7	+8.8
8	584.4	592.6	+8.3
9	635.3	638.6	+3.3
10	713.4	725.9	+12.5
11	754.8	765.6	+10.8
12	795.2	807.4	+12.2
13	864.7	882.8	+18.1
14	874.9	898.1	+23.3
15	927.3	949.5	+22.2
16	973.0	1004.4	+31.4
17	996.7	1019.6	+22.9
18	1008.3	1026.1	+17.8
19	1018.9	1028.8	+9.8
20	1053.9	1064.9	+11.0
21	1070.9	1087.8	+16.9
22	1114.6	1122.3	+7.8
23	1185.6	1183.8	-1.8
24	1191.4	1204.5	+13.1
25	1208.9	1209.6	+0.6
26	1234.2	1248.7	+14.5
27	1308.3	1303.1	-5.2
28	1363.1	1345.0	-18.2
29	1368.2	1373.0	+4.8
30	1441.3	1457.1	+15.8
31	1501.9	1513.5	+11.5
32	1533.0	1542.7	+9.7
33	1546.9	1559.4	+12.5
34	1644.9	1678.2	+33.4
35	1665.6	1701.3	+35.7
36	1693.2	1711.9	+18.7
37	2959.9	3009.7	+49.8
38	3036.2	3086.7	+50.5
39	3169.0	3213.0	+44.0
40	3179.6	3222.9	+43.3
41	3190.2	3233.5	+43.3
42	3203.4	3246.3	+42.9
43	3215.8	3259.9	+44.1
44	3465.4	3516.8	+51.4
45	3553.7	3607.5	+53.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-07, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-2, 2026-10-07 18:42:25 → 2026-10-07 19:03:22, 1257 s, peak 2.15 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest