benzothiophene+NO2 C8H5NO2S

B_2d22a8ad91 · SMILES O=[N+]([O-])c1ccc2sccc2c1 · InChIKey NOVKHIQVXQKSRL-UHFFFAOYSA-N

Cheap level done

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

45 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	62.2	113.5	+51.3
2	97.7	124.1	+26.4
3	198.1	212.7	+14.6
4	208.0	215.0	+7.0
5	281.1	297.9	+16.9
6	314.5	320.5	+6.0
7	382.3	392.9	+10.6
8	427.7	437.6	+9.9
9	478.2	492.5	+14.3
10	531.4	540.0	+8.6
11	542.7	548.8	+6.1
12	583.1	592.0	+8.9
13	583.3	595.3	+12.1
14	692.6	700.4	+7.8
15	699.4	710.8	+11.4
16	736.9	746.5	+9.6
17	752.0	771.1	+19.2
18	769.3	782.7	+13.4
19	807.0	822.5	+15.5
20	839.1	855.6	+16.5
21	851.1	866.1	+15.0
22	902.7	929.1	+26.3
23	936.5	957.9	+21.4
24	947.6	961.6	+14.0
25	974.7	998.6	+24.0
26	1069.6	1081.7	+12.1
27	1111.9	1122.6	+10.7
28	1121.5	1130.3	+8.8
29	1173.6	1176.7	+3.0
30	1236.1	1245.0	+8.8
31	1281.3	1283.5	+2.1
32	1353.6	1352.3	-1.3
33	1388.2	1369.7	-18.5
34	1394.6	1440.0	+45.5
35	1464.8	1484.8	+20.0
36	1483.0	1500.4	+17.4
37	1563.4	1592.4	+29.1
38	1605.2	1633.0	+27.8
39	1636.7	1674.6	+37.9
40	1663.5	1698.2	+34.7
41	3211.8	3254.1	+42.3
42	3229.7	3271.3	+41.6
43	3246.7	3289.2	+42.5
44	3257.0	3299.4	+42.4
45	3269.1	3310.9	+41.8

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

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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 23:53:40 → 2026-10-06 00:33:43, 2403 s, peak 3.07 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest