carbazole+ethynyl C14H9N

A2_3dbdebe18a · SMILES C#Cc1cccc2c1[nH]c1ccccc12 · InChIKey FLDOWFWMUDZTEZ-UHFFFAOYSA-N

Cheap level done

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

66 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	81.8	93.9	+12.2
2	102.9	117.4	+14.4
3	115.2	129.4	+14.2
4	182.4	198.0	+15.5
5	232.3	241.4	+9.1
6	294.1	305.8	+11.7
7	298.3	309.5	+11.2
8	397.4	409.8	+12.4
9	402.0	419.9	+17.9
10	411.3	427.9	+16.6
11	431.8	436.6	+4.9
12	447.9	456.1	+8.2
13	516.2	523.5	+7.3
14	520.0	578.5	+58.5
15	564.8	582.0	+17.1
16	577.5	593.1	+15.7
17	578.3	611.1	+32.8
18	603.3	616.6	+13.3
19	621.6	633.4	+11.8
20	637.7	657.3	+19.6
21	654.0	686.4	+32.4
22	711.0	717.2	+6.3
23	747.7	763.3	+15.6
24	761.9	778.8	+16.9
25	768.2	784.5	+16.3
26	813.3	833.3	+20.1
27	851.6	859.6	+8.0
28	862.0	882.6	+20.6
29	878.5	886.2	+7.7
30	909.4	928.2	+18.8
31	919.7	943.5	+23.8
32	926.8	960.6	+33.8
33	954.5	989.2	+34.7
34	967.9	1000.1	+32.2
35	1047.3	1057.3	+10.0
36	1085.5	1097.0	+11.5
37	1093.6	1103.6	+10.0
38	1148.4	1154.3	+5.9
39	1187.7	1180.8	-6.9
40	1199.3	1198.6	-0.8
41	1243.8	1249.8	+6.0
42	1259.3	1270.4	+11.1
43	1270.3	1283.2	+12.9
44	1308.4	1311.2	+2.8
45	1343.9	1335.1	-8.8
46	1362.1	1352.2	-9.9
47	1385.7	1371.1	-14.6
48	1440.8	1447.1	+6.4
49	1467.0	1484.6	+17.6
50	1500.9	1514.3	+13.3
51	1534.2	1554.5	+20.3
52	1545.4	1565.5	+20.1
53	1629.4	1662.2	+32.8
54	1638.9	1675.7	+36.8
55	1653.2	1689.0	+35.8
56	1675.9	1719.6	+43.7
57	2216.3	2256.5	+40.3
58	3183.4	3226.3	+43.0
59	3187.8	3230.9	+43.1
60	3189.8	3232.8	+43.0
61	3200.1	3243.2	+43.1
62	3202.4	3245.2	+42.8
63	3211.9	3254.3	+42.4
64	3216.4	3258.8	+42.4
65	3495.5	3530.2	+34.7
66	3654.5	3700.7	+46.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-15, 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, 2026-10-15 08:59:07 → 2026-10-15 14:52:40, 21212 s, peak 4.78 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest