azulene+SH C10H8S

B_587a9de76c · SMILES Sc1cc2cccccc-2c1 · InChIKey ZMTSVXYLIZMTGP-UHFFFAOYSA-N

Cheap level done

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

51 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	94.5	106.5	+11.9
2	158.3	179.0	+20.7
3	183.5	190.8	+7.4
4	185.1	251.2	+66.1
5	244.1	268.2	+24.0
6	346.8	349.6	+2.8
7	390.4	395.6	+5.3
8	391.3	396.5	+5.2
9	426.9	439.4	+12.5
10	481.5	456.3	-25.2
11	498.2	485.6	-12.7
12	600.1	615.8	+15.7
13	627.0	647.2	+20.2
14	717.4	655.2	-62.2
15	718.0	723.6	+5.6
16	749.2	727.4	-21.8
17	767.8	762.3	-5.5
18	773.7	789.0	+15.3
19	801.1	820.6	+19.5
20	881.3	898.5	+17.2
21	891.3	900.9	+9.6
22	923.0	923.2	+0.2
23	937.0	931.5	-5.4
24	969.2	987.8	+18.6
25	976.5	997.7	+21.3
26	993.6	998.5	+4.9
27	1005.6	1025.1	+19.5
28	1070.5	1038.4	-32.0
29	1128.2	1131.3	+3.1
30	1168.0	1135.0	-33.0
31	1251.9	1228.8	-23.1
32	1257.6	1264.5	+6.9
33	1311.5	1300.6	-10.9
34	1335.2	1338.0	+2.7
35	1338.0	1354.4	+16.5
36	1422.3	1430.2	+7.9
37	1440.8	1461.0	+20.2
38	1503.6	1509.9	+6.3
39	1508.1	1531.1	+22.9
40	1540.4	1545.5	+5.2
41	1596.5	1621.7	+25.2
42	1645.4	1685.9	+40.5
43	1658.5	1691.0	+32.5
44	2691.2	2735.0	+43.9
45	3151.1	3196.5	+45.4
46	3153.3	3199.2	+45.8
47	3161.8	3207.0	+45.2
48	3177.9	3222.2	+44.3
49	3187.8	3231.4	+43.6
50	3235.3	3277.4	+42.2
51	3241.1	3282.9	+41.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-06, 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, 2026-10-06 08:25:28 → 2026-10-06 09:11:05, 2737 s, peak 3.14 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest