dibenzothiophene+F C12H7FS

A2_360ca4faa6 · SMILES Fc1cccc2sc3ccccc3c12 · InChIKey MARCNRUJYLMVIW-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

57 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	90.7	105.5	+14.8
2	119.9	128.1	+8.2
3	192.5	195.9	+3.3
4	217.4	232.1	+14.8
5	233.7	245.7	+12.1
6	304.4	316.2	+11.8
7	341.9	345.4	+3.5
8	400.1	404.2	+4.1
9	428.6	434.8	+6.1
10	439.6	445.1	+5.5
11	498.9	506.7	+7.8
12	500.2	515.6	+15.4
13	540.5	545.8	+5.2
14	566.3	576.0	+9.8
15	571.3	585.0	+13.7
16	571.5	585.8	+14.3
17	669.7	676.0	+6.3
18	705.5	724.1	+18.6
19	715.1	728.6	+13.6
20	747.8	763.3	+15.4
21	774.4	786.5	+12.1
22	777.9	788.7	+10.9
23	778.9	800.7	+21.9
24	873.9	891.9	+18.0
25	879.3	904.9	+25.6
26	925.9	938.1	+12.2
27	946.8	973.5	+26.7
28	958.3	997.2	+39.0
29	986.8	1018.9	+32.0
30	1020.6	1029.4	+8.7
31	1055.5	1066.2	+10.7
32	1084.6	1095.8	+11.2
33	1101.6	1111.6	+10.0
34	1162.4	1173.0	+10.5
35	1184.4	1189.8	+5.5
36	1195.6	1194.3	-1.3
37	1210.2	1222.5	+12.3
38	1269.6	1274.6	+5.0
39	1291.7	1298.2	+6.5
40	1332.4	1315.5	-16.9
41	1362.8	1334.2	-28.6
42	1367.0	1354.9	-12.1
43	1461.0	1475.3	+14.3
44	1487.5	1499.0	+11.6
45	1505.2	1523.4	+18.2
46	1528.1	1552.6	+24.5
47	1616.0	1648.9	+32.9
48	1623.5	1659.8	+36.2
49	1649.9	1686.6	+36.7
50	1658.2	1703.9	+45.7
51	3189.3	3232.1	+42.9
52	3199.3	3242.1	+42.9
53	3200.6	3243.5	+42.9
54	3212.0	3254.7	+42.7
55	3214.8	3257.4	+42.6
56	3228.1	3270.2	+42.0
57	3239.8	3282.3	+42.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, ubuntu-32gb-hel1-10
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-10, 2026-09-22 16:16:33 → 2026-09-22 17:17:19, 3646 s, peak 4.67 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest