azulene+Cl C10H7Cl

B_48689688ff · SMILES Clc1cc2cccccc-2c1 · InChIKey VIYSBJPISLKKIU-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	96.1	109.7	+13.5
2	166.6	176.5	+9.9
3	194.6	200.6	+6.0
4	245.7	256.2	+10.5
5	347.5	349.2	+1.7
6	389.8	397.0	+7.2
7	402.1	405.6	+3.6
8	429.9	442.2	+12.3
9	485.3	457.7	-27.6
10	498.9	487.5	-11.4
11	597.3	613.0	+15.7
12	622.0	643.5	+21.5
13	715.8	653.1	-62.8
14	717.5	721.9	+4.4
15	752.4	724.6	-27.8
16	763.8	765.0	+1.3
17	777.5	793.5	+16.0
18	808.3	827.1	+18.9
19	882.3	895.5	+13.3
20	888.0	901.6	+13.6
21	921.9	929.5	+7.6
22	975.7	952.4	-23.3
23	977.4	986.8	+9.4
24	998.0	1004.4	+6.4
25	1009.4	1028.3	+18.9
26	1063.2	1041.4	-21.8
27	1114.8	1118.6	+3.8
28	1156.4	1129.6	-26.7
29	1245.9	1216.1	-29.8
30	1257.0	1264.0	+7.0
31	1315.0	1302.0	-13.0
32	1335.6	1338.1	+2.5
33	1339.1	1354.9	+15.8
34	1419.0	1427.1	+8.1
35	1437.2	1457.5	+20.3
36	1502.2	1510.5	+8.3
37	1503.9	1524.7	+20.8
38	1547.4	1555.0	+7.5
39	1596.3	1620.8	+24.5
40	1648.2	1687.9	+39.7
41	1660.3	1692.7	+32.4
42	3153.9	3198.9	+45.0
43	3156.3	3201.7	+45.4
44	3163.8	3208.7	+44.9
45	3180.9	3224.8	+44.0
46	3189.8	3233.2	+43.4
47	3259.2	3300.3	+41.1
48	3261.2	3301.8	+40.6

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

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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 06:35:10 → 2026-10-06 07:14:43, 2372 s, peak 2.98 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest