pyridine+CF3+SH C6H4F3NS

B_1090d81b35 · SMILES FC(F)(F)c1cc(S)ccn1 · InChIKey NQEUCAFEERCRRC-UHFFFAOYSA-N

Cheap level done

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

39 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	39.1	65.6	+26.4
2	123.2	139.1	+15.9
3	149.6	157.9	+8.3
4	179.6	200.7	+21.1
5	198.4	238.1	+39.7
6	268.8	276.1	+7.3
7	314.3	321.8	+7.5
8	340.9	348.1	+7.2
9	389.9	395.0	+5.1
10	436.6	442.4	+5.8
11	450.3	461.3	+11.0
12	519.1	527.9	+8.8
13	577.8	583.2	+5.3
14	638.3	652.3	+14.0
15	690.2	695.9	+5.7
16	721.2	730.1	+8.9
17	772.0	785.6	+13.6
18	832.9	843.1	+10.3
19	854.8	869.1	+14.3
20	902.5	915.6	+13.1
21	949.7	980.5	+30.8
22	987.7	1012.5	+24.8
23	1011.0	1023.0	+12.0
24	1112.5	1121.1	+8.7
25	1142.5	1152.7	+10.2
26	1159.0	1173.4	+14.4
27	1216.1	1234.8	+18.7
28	1216.6	1239.8	+23.2
29	1307.8	1268.8	-39.0
30	1322.2	1330.1	+7.8
31	1350.6	1370.9	+20.2
32	1453.9	1472.9	+19.0
33	1520.4	1540.0	+19.6
34	1610.3	1649.5	+39.2
35	1636.8	1678.3	+41.6
36	2695.1	2739.0	+43.9
37	3184.4	3227.2	+42.8
38	3212.9	3255.8	+43.0
39	3236.0	3280.5	+44.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-05, 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, 2026-10-05 19:30:56 → 2026-10-05 19:59:08, 1692 s, peak 2.58 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest