carbazole+SH C12H9NS

A2_13bafae8e0 · SMILES Sc1ccc2c(c1)[nH]c1ccccc12 · InChIKey LNTCLAFYFDCTHQ-UHFFFAOYSA-N

Cheap level done large B3LYP → ωB97X shift, screenedanalytic check agreesrelease uses the analytic Hessian

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

63 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	57.3	80.0	+22.6
2	68.5	156.0	+87.6
3	143.9	168.9	+25.0
4	161.1	195.7	+34.7
5	192.5	220.0	+27.6
6	264.3	271.1	+6.9
7	284.0	300.5	+16.5
8	332.4	346.5	+14.1
9	359.2	365.4	+6.2
10	361.0	373.0	+12.0
11	438.3	450.4	+12.1
12	455.5	465.0	+9.5
13	508.4	513.4	+4.9
14	525.7	529.9	+4.2
15	572.1	576.2	+4.1
16	580.0	595.3	+15.3
17	610.3	630.8	+20.6
18	657.7	663.2	+5.5
19	706.3	713.7	+7.4
20	739.3	756.7	+17.4
21	759.1	775.3	+16.2
22	767.3	778.5	+11.2
23	775.7	794.3	+18.5
24	812.0	829.9	+17.9
25	849.4	876.1	+26.6
26	860.2	885.2	+25.0
27	878.1	887.0	+8.9
28	917.2	931.7	+14.5
29	923.9	962.2	+38.3
30	935.4	968.3	+33.0
31	949.3	978.3	+29.0
32	966.0	1000.6	+34.6
33	1018.2	1026.8	+8.5
34	1047.9	1058.0	+10.0
35	1101.0	1117.3	+16.3
36	1140.1	1147.4	+7.3
37	1168.7	1171.6	+2.8
38	1189.3	1183.6	-5.6
39	1243.3	1244.0	+0.8
40	1247.2	1255.3	+8.1
41	1272.2	1279.3	+7.1
42	1315.1	1320.0	+4.9
43	1342.2	1329.7	-12.5
44	1367.8	1351.9	-16.0
45	1371.3	1369.2	-2.2
46	1421.3	1424.1	+2.8
47	1487.5	1502.5	+15.0
48	1508.0	1521.0	+13.0
49	1525.5	1546.8	+21.3
50	1541.7	1561.3	+19.5
51	1614.7	1646.6	+31.9
52	1634.8	1666.7	+31.8
53	1666.9	1702.6	+35.8
54	1680.3	1726.3	+46.0
55	2693.7	2739.0	+45.3
56	3182.3	3225.5	+43.2
57	3187.3	3231.1	+43.7
58	3189.5	3232.4	+42.8
59	3195.3	3239.4	+44.1
60	3198.6	3241.8	+43.3
61	3205.1	3248.8	+43.6
62	3210.3	3252.2	+42.0
63	3664.3	3711.4	+47.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-11
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| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-11, 2026-09-20 23:36:33 → 2026-09-21 00:44:52, 4099 s, peak 5.02 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest