azulene+Cl C10H7Cl

B_649f24650b · SMILES Clc1ccc2cccc-2cc1 · InChIKey RGCXQQRFOZKLPV-UHFFFAOYSA-N

Cheap level done

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

48 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	90.2	106.0	+15.8
2	166.5	176.9	+10.5
3	250.3	260.8	+10.5
4	256.0	264.3	+8.3
5	310.4	311.3	+0.8
6	343.1	347.4	+4.2
7	368.3	376.3	+7.9
8	431.0	444.0	+13.0
9	535.7	449.5	-86.1
10	576.0	582.6	+6.5
11	589.2	605.5	+16.3
12	634.1	647.0	+12.9
13	692.3	658.0	-34.3
14	730.4	699.5	-30.9
15	755.2	731.8	-23.4
16	771.8	782.9	+11.1
17	792.7	814.3	+21.6
18	835.4	841.3	+5.9
19	848.9	868.7	+19.8
20	862.3	881.6	+19.3
21	922.2	902.8	-19.4
22	937.9	929.1	-8.8
23	991.9	965.5	-26.4
24	992.1	1020.0	+27.9
25	1020.9	1020.6	-0.3
26	1043.5	1041.7	-1.8
27	1092.0	1091.5	-0.5
28	1094.3	1098.1	+3.8
29	1234.8	1229.0	-5.9
30	1262.2	1238.7	-23.4
31	1280.1	1267.9	-12.2
32	1315.3	1327.2	+11.9
33	1345.8	1338.4	-7.4
34	1410.7	1413.2	+2.5
35	1439.6	1459.3	+19.7
36	1461.4	1473.0	+11.5
37	1505.8	1523.9	+18.1
38	1544.6	1557.5	+12.9
39	1588.0	1614.2	+26.2
40	1646.2	1672.2	+26.0
41	1647.2	1691.2	+44.0
42	3160.2	3205.5	+45.3
43	3160.5	3205.7	+45.2
44	3210.3	3254.2	+43.9
45	3212.2	3255.9	+43.6
46	3221.3	3262.6	+41.2
47	3237.1	3278.6	+41.5
48	3246.7	3288.1	+41.4

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 17:14:23 → 2026-10-06 17:53:12, 2329 s, peak 2.99 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest