carbazole+SH C12H9NS

A2_22d0e8105c · SMILES Sc1ccc2[nH]c3ccccc3c2c1 · InChIKey REUCBGCEOFUGQX-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	78.1	100.2	+22.1
2	87.9	133.6	+45.7
3	122.0	156.5	+34.5
4	152.0	212.8	+60.8
5	200.1	282.1	+82.0
6	295.3	306.5	+11.2
7	301.1	313.1	+12.0
8	326.4	348.2	+21.8
9	344.0	351.5	+7.5
10	368.9	400.2	+31.3
11	436.7	448.3	+11.6
12	455.7	463.1	+7.5
13	478.3	482.9	+4.6
14	527.0	530.7	+3.7
15	576.4	591.4	+15.0
16	593.4	610.7	+17.3
17	613.3	619.2	+5.9
18	640.7	644.3	+3.6
19	704.7	711.6	+7.0
20	741.8	759.5	+17.6
21	760.2	778.7	+18.4
22	787.4	802.5	+15.1
23	793.3	803.5	+10.3
24	812.9	831.6	+18.7
25	860.8	874.3	+13.6
26	866.1	885.5	+19.3
27	895.9	905.5	+9.6
28	901.8	924.4	+22.6
29	927.3	962.7	+35.4
30	935.4	967.4	+32.0
31	950.2	985.3	+35.2
32	968.7	1001.5	+32.9
33	1031.4	1040.4	+9.0
34	1050.4	1058.2	+7.8
35	1097.8	1114.6	+16.8
36	1143.2	1149.5	+6.3
37	1164.7	1165.6	+0.9
38	1187.7	1181.0	-6.7
39	1239.0	1244.6	+5.7
40	1246.7	1256.5	+9.9
41	1270.9	1277.7	+6.9
42	1311.3	1301.2	-10.1
43	1322.8	1330.9	+8.1
44	1356.6	1344.3	-12.3
45	1381.3	1360.1	-21.2
46	1435.9	1440.9	+5.0
47	1479.3	1498.8	+19.5
48	1499.6	1515.5	+15.8
49	1515.4	1533.0	+17.6
50	1539.8	1559.5	+19.7
51	1618.4	1651.1	+32.7
52	1634.0	1666.7	+32.7
53	1659.8	1696.0	+36.2
54	1678.6	1723.5	+44.9
55	2636.5	2686.8	+50.2
56	3183.6	3226.6	+43.0
57	3190.1	3233.0	+42.9
58	3192.0	3235.5	+43.5
59	3199.6	3242.9	+43.3
60	3210.1	3252.7	+42.6
61	3211.4	3253.9	+42.5
62	3216.7	3259.4	+42.8
63	3662.9	3709.9	+47.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-9
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| 10 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-hel1-9, 2026-09-21 16:49:34 → 2026-09-21 18:09:12, 4778 s, peak 5.17 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest