carbazole+OH C12H9NO

A2_f0780d039a · SMILES Oc1ccc2c(c1)[nH]c1ccccc12 · InChIKey GWPGDZPXOZATKL-UHFFFAOYSA-N

Cheap level done

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	79.8	94.4	+14.6
2	146.9	159.3	+12.4
3	192.9	200.5	+7.6
4	221.5	234.3	+12.8
5	283.3	300.3	+17.0
6	337.8	355.3	+17.5
7	341.4	362.8	+21.4
8	356.8	385.4	+28.6
9	372.9	421.9	+49.0
10	420.6	427.6	+7.0
11	446.2	460.0	+13.8
12	458.6	471.5	+12.9
13	534.8	539.4	+4.6
14	563.4	568.0	+4.7
15	580.6	594.5	+13.8
16	591.4	596.0	+4.6
17	637.3	653.9	+16.6
18	677.0	682.1	+5.1
19	733.2	752.3	+19.1
20	746.2	754.4	+8.2
21	757.6	776.1	+18.5
22	765.2	785.1	+19.9
23	793.8	801.1	+7.3
24	798.2	816.5	+18.3
25	836.3	859.8	+23.5
26	858.1	884.5	+26.4
27	880.1	888.0	+7.9
28	917.4	955.5	+38.0
29	920.1	960.2	+40.1
30	962.8	987.2	+24.4
31	977.2	997.6	+20.4
32	1018.5	1026.2	+7.7
33	1049.0	1060.6	+11.6
34	1137.9	1146.6	+8.7
35	1160.3	1164.5	+4.2
36	1183.7	1183.5	-0.2
37	1189.0	1191.1	+2.1
38	1229.9	1237.4	+7.5
39	1240.5	1250.9	+10.4
40	1267.0	1276.0	+9.1
41	1274.7	1288.5	+13.8
42	1348.4	1345.6	-2.8
43	1351.0	1356.7	+5.7
44	1369.6	1364.1	-5.5
45	1394.8	1381.1	-13.6
46	1442.9	1449.1	+6.2
47	1491.2	1507.5	+16.3
48	1512.5	1526.4	+13.9
49	1538.1	1557.9	+19.9
50	1565.5	1588.1	+22.6
51	1634.2	1666.4	+32.2
52	1640.0	1672.6	+32.7
53	1671.8	1708.5	+36.7
54	1691.7	1734.7	+43.0
55	3168.9	3213.0	+44.1
56	3180.5	3223.9	+43.4
57	3187.2	3230.8	+43.7
58	3196.8	3240.1	+43.3
59	3198.2	3241.1	+43.0
60	3208.8	3252.5	+43.7
61	3214.2	3257.5	+43.3
62	3665.3	3712.2	+46.8
63	3754.7	3794.0	+39.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-14, Asus18
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: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: Asus18, 2026-10-14 15:34:33 → 2026-10-14 20:13:49, 16751 s, peak 4.26 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest