dibenzothiophene+CN C13H7NS

A2_b76df16b2a · SMILES N#Cc1ccc2sc3ccccc3c2c1 · InChIKey CNLAVBSYMUPNBF-UHFFFAOYSA-N

Cheap level done

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

60 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	77.2	94.3	+17.2
2	107.1	117.0	+9.9
3	115.3	129.4	+14.1
4	164.4	178.3	+13.9
5	223.6	236.6	+13.0
6	242.1	257.0	+14.9
7	284.6	297.6	+13.0
8	356.9	360.0	+3.0
9	414.9	420.8	+5.8
10	428.6	438.1	+9.5
11	435.2	447.4	+12.2
12	453.9	462.0	+8.2
13	473.9	491.7	+17.8
14	500.9	506.4	+5.5
15	536.8	550.4	+13.7
16	575.0	589.0	+14.0
17	617.6	624.9	+7.3
18	631.8	644.5	+12.7
19	647.4	654.2	+6.8
20	717.4	725.0	+7.6
21	721.2	742.0	+20.9
22	742.0	750.4	+8.4
23	745.0	760.5	+15.6
24	778.0	791.9	+14.0
25	829.9	843.8	+13.9
26	870.5	890.0	+19.5
27	879.8	893.7	+13.9
28	908.0	930.0	+21.9
29	942.9	975.2	+32.3
30	961.0	985.7	+24.6
31	984.7	1014.9	+30.2
32	1037.7	1046.9	+9.2
33	1054.4	1064.8	+10.4
34	1085.0	1096.2	+11.1
35	1099.1	1116.6	+17.5
36	1161.6	1169.0	+7.4
37	1184.2	1189.1	+4.8
38	1193.3	1190.1	-3.3
39	1204.6	1218.8	+14.2
40	1262.5	1268.5	+6.0
41	1304.7	1298.5	-6.2
42	1332.3	1308.6	-23.7
43	1357.8	1329.0	-28.8
44	1364.1	1361.5	-2.6
45	1455.5	1472.3	+16.8
46	1478.8	1491.3	+12.4
47	1513.2	1530.1	+16.9
48	1514.2	1536.0	+21.8
49	1594.7	1628.7	+34.0
50	1619.8	1653.7	+33.9
51	1646.5	1685.0	+38.5
52	1654.8	1702.1	+47.3
53	2348.3	2387.1	+38.9
54	3189.4	3232.1	+42.7
55	3197.2	3239.8	+42.6
56	3207.6	3249.7	+42.1
57	3207.9	3250.5	+42.6
58	3216.1	3258.8	+42.7
59	3218.0	3260.6	+42.6
60	3225.7	3267.6	+41.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-13, 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, 2026-10-13 03:35:39 → 2026-10-13 06:17:12, 9692 s, peak 4.54 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest