benzene+CH3+NH2 C7H9N

B_b3e57b2c2b · SMILES Cc1cccc(N)c1 · InChIKey JJYPMNFTHPTTDI-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

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	37.0	-58.6	-95.7
2	203.8	215.2	+11.4
3	227.5	240.5	+13.0
4	287.0	293.8	+6.8
5	293.9	319.0	+25.1
6	429.2	436.1	+6.9
7	449.0	458.8	+9.8
8	524.2	528.2	+4.1
9	545.3	550.6	+5.4
10	565.6	577.8	+12.2
11	646.7	659.8	+13.0
12	705.8	717.6	+11.7
13	749.7	756.1	+6.4
14	785.4	803.3	+17.9
15	856.7	876.2	+19.4
16	869.7	896.3	+26.6
17	951.2	961.7	+10.5
18	957.5	989.4	+31.9
19	1012.3	1019.5	+7.2
20	1031.3	1035.6	+4.3
21	1073.2	1082.1	+8.9
22	1108.8	1115.2	+6.4
23	1147.9	1152.9	+5.0
24	1202.3	1201.3	-1.0
25	1206.5	1215.3	+8.8
26	1331.3	1329.5	-1.8
27	1356.8	1346.5	-10.4
28	1367.7	1363.3	-4.4
29	1441.4	1453.3	+11.9
30	1496.4	1508.8	+12.5
31	1519.4	1521.1	+1.8
32	1531.9	1543.5	+11.6
33	1549.4	1564.9	+15.5
34	1649.0	1681.6	+32.5
35	1669.0	1700.2	+31.3
36	1694.8	1718.4	+23.7
37	3038.6	3075.1	+36.5
38	3095.6	3145.0	+49.4
39	3122.9	3170.8	+47.9
40	3160.7	3205.9	+45.2
41	3171.0	3215.0	+44.0
42	3182.6	3226.7	+44.1
43	3198.6	3242.2	+43.6
44	3543.4	3592.1	+48.7
45	3641.3	3691.3	+50.1

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 13:36:45 → 2026-10-07 13:56:34, 1188 s, peak 2.14 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 1
Source files: corpus factory · manifest