benzothiophene+NH2 C8H7NS

B_236ff798a8 · SMILES Nc1cccc2sccc12 · InChIKey IRMXPESEXLQKHG-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	145.2	161.6	+16.3
2	194.6	214.0	+19.4
3	257.3	269.1	+11.9
4	268.5	278.1	+9.6
5	298.5	340.6	+42.1
6	401.7	408.3	+6.6
7	461.1	481.5	+20.4
8	490.9	495.2	+4.3
9	532.0	540.1	+8.1
10	564.6	578.7	+14.0
11	566.0	585.1	+19.1
12	618.6	625.6	+7.0
13	654.5	675.2	+20.6
14	690.0	704.4	+14.4
15	699.7	716.6	+16.9
16	755.9	774.2	+18.2
17	785.7	809.4	+23.6
18	798.2	815.7	+17.5
19	854.4	880.5	+26.2
20	873.9	886.2	+12.3
21	881.4	924.2	+42.8
22	937.4	950.7	+13.3
23	947.7	987.9	+40.3
24	1070.3	1082.9	+12.6
25	1124.1	1133.6	+9.5
26	1133.3	1142.3	+9.0
27	1195.0	1194.8	-0.3
28	1226.8	1240.5	+13.7
29	1239.7	1249.8	+10.1
30	1330.7	1337.5	+6.8
31	1369.6	1356.1	-13.5
32	1394.7	1402.8	+8.1
33	1468.5	1484.0	+15.6
34	1514.2	1534.6	+20.4
35	1563.6	1591.8	+28.1
36	1631.4	1663.4	+32.0
37	1644.4	1684.1	+39.7
38	1696.4	1718.5	+22.1
39	3174.3	3218.4	+44.1
40	3194.8	3238.3	+43.5
41	3214.5	3257.5	+43.0
42	3217.0	3261.0	+44.1
43	3265.7	3308.6	+42.9
44	3544.2	3593.1	+48.8
45	3640.4	3690.8	+50.3

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 20:46:07 → 2026-10-05 21:16:15, 1807 s, peak 2.66 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest