azulene+F C10H7F

B_dffd36faea · SMILES Fc1cc2cccccc-2c1 · InChIKey UUFMPKWSPMWNAP-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	120.6	131.2	+10.6
2	165.6	174.7	+9.1
3	260.4	263.5	+3.1
4	265.1	272.6	+7.4
5	390.5	390.6	+0.2
6	421.2	429.9	+8.7
7	429.2	441.1	+11.9
8	448.5	448.3	-0.2
9	504.4	469.2	-35.2
10	579.8	581.6	+1.8
11	602.4	618.6	+16.2
12	643.9	661.7	+17.8
13	710.4	669.9	-40.5
14	736.4	714.8	-21.6
15	751.4	743.8	-7.5
16	759.0	764.0	+5.0
17	767.0	771.6	+4.6
18	793.1	810.3	+17.2
19	879.5	899.2	+19.8
20	908.4	910.8	+2.4
21	961.5	967.6	+6.1
22	973.2	973.6	+0.4
23	996.1	998.7	+2.6
24	1007.9	1020.3	+12.4
25	1012.7	1026.2	+13.5
26	1066.7	1039.8	-26.8
27	1153.1	1128.0	-25.1
28	1172.5	1173.9	+1.4
29	1247.3	1210.9	-36.5
30	1259.5	1265.9	+6.5
31	1326.3	1304.2	-22.1
32	1335.6	1337.6	+2.0
33	1385.2	1404.0	+18.8
34	1425.7	1432.1	+6.5
35	1442.4	1456.8	+14.4
36	1506.6	1514.3	+7.7
37	1561.8	1581.9	+20.1
38	1570.0	1582.7	+12.7
39	1601.9	1628.3	+26.4
40	1650.0	1691.0	+41.0
41	1664.0	1694.3	+30.3
42	3152.6	3197.5	+44.9
43	3154.8	3200.3	+45.4
44	3163.0	3207.8	+44.8
45	3179.1	3223.3	+44.2
46	3188.7	3232.3	+43.6
47	3261.4	3302.1	+40.7
48	3262.2	3303.0	+40.8

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 20:54:47 → 2026-10-07 21:30:54, 2167 s, peak 2.87 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest