azulene+F C10H7F

B_bb5c4d9081 · SMILES Fc1ccccc2cccc1-2 · InChIKey JYILKEHXSYMGSB-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	138.8	150.3	+11.5
2	165.2	172.6	+7.4
3	218.8	229.0	+10.2
4	281.0	286.8	+5.8
5	374.6	374.1	-0.5
6	376.0	384.2	+8.3
7	431.1	423.4	-7.8
8	509.9	505.3	-4.6
9	526.6	523.9	-2.7
10	600.7	591.8	-8.9
11	609.7	616.2	+6.6
12	648.6	664.1	+15.5
13	716.8	674.7	-42.1
14	728.0	719.0	-9.0
15	752.0	762.3	+10.3
16	785.6	796.9	+11.3
17	829.1	808.3	-20.8
18	830.1	847.9	+17.8
19	878.8	870.1	-8.6
20	883.1	899.4	+16.3
21	935.6	919.3	-16.3
22	982.8	961.1	-21.7
23	997.9	1010.0	+12.1
24	1007.1	1021.6	+14.6
25	1031.2	1031.8	+0.5
26	1054.0	1053.3	-0.7
27	1095.8	1101.0	+5.2
28	1199.4	1179.5	-19.8
29	1213.3	1224.7	+11.4
30	1250.4	1239.0	-11.4
31	1292.3	1288.8	-3.5
32	1320.0	1322.9	+2.9
33	1340.5	1331.4	-9.1
34	1405.4	1419.5	+14.1
35	1447.1	1456.8	+9.6
36	1497.8	1514.4	+16.6
37	1505.2	1519.1	+13.9
38	1551.3	1560.5	+9.2
39	1600.1	1625.5	+25.4
40	1650.6	1684.6	+34.0
41	1659.7	1699.5	+39.7
42	3156.4	3201.8	+45.4
43	3169.1	3213.5	+44.4
44	3189.6	3233.3	+43.7
45	3204.0	3247.4	+43.4
46	3223.1	3264.2	+41.1
47	3242.5	3283.9	+41.4
48	3265.5	3306.9	+41.4

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 15:01:49 → 2026-10-07 15:39:24, 2254 s, peak 2.91 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest