dibenzothiophene+NO2 C12H7NO2S

A2_5084813224 · SMILES O=[N+]([O-])c1ccc2sc3ccccc3c2c1 · InChIKey GXLYVLHWXVRVKI-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	55.3	91.8	+36.5
2	77.0	119.0	+42.0
3	114.5	132.7	+18.2
4	134.7	146.0	+11.3
5	173.9	186.0	+12.1
6	257.2	269.9	+12.8
7	267.6	281.4	+13.8
8	305.0	315.3	+10.3
9	310.4	318.6	+8.3
10	412.2	417.8	+5.6
11	434.1	441.3	+7.2
12	441.2	448.3	+7.1
13	462.8	470.4	+7.5
14	501.5	507.4	+5.8
15	509.9	525.6	+15.6
16	536.0	544.8	+8.9
17	582.1	595.4	+13.3
18	596.5	603.7	+7.2
19	636.4	641.5	+5.1
20	712.9	723.5	+10.6
21	715.3	734.0	+18.7
22	730.1	739.3	+9.2
23	744.6	759.9	+15.3
24	752.1	772.1	+20.0
25	779.3	793.6	+14.3
26	797.2	809.3	+12.0
27	840.5	857.0	+16.4
28	872.0	889.8	+17.8
29	897.3	913.0	+15.7
30	929.2	949.3	+20.0
31	944.8	973.7	+29.0
32	975.0	998.8	+23.8
33	986.1	1018.4	+32.2
34	1035.2	1042.9	+7.7
35	1054.2	1063.6	+9.4
36	1082.9	1094.3	+11.3
37	1097.8	1114.5	+16.7
38	1123.0	1140.3	+17.3
39	1161.9	1168.6	+6.7
40	1171.6	1176.5	+4.9
41	1197.2	1192.6	-4.5
42	1257.0	1262.6	+5.6
43	1291.6	1292.9	+1.3
44	1328.9	1323.3	-5.6
45	1363.5	1329.0	-34.5
46	1377.8	1353.0	-24.8
47	1392.3	1438.2	+45.9
48	1460.4	1476.2	+15.8
49	1476.5	1488.1	+11.6
50	1506.5	1522.6	+16.1
51	1515.8	1538.9	+23.1
52	1601.2	1629.3	+28.1
53	1620.2	1653.5	+33.3
54	1634.7	1671.2	+36.5
55	1652.9	1689.5	+36.5
56	1662.9	1703.5	+40.7
57	3190.6	3233.1	+42.5
58	3198.1	3240.8	+42.7
59	3208.2	3250.7	+42.5
60	3212.3	3254.6	+42.3
61	3217.5	3259.3	+41.8
62	3245.9	3289.2	+43.3
63	3256.6	3299.5	+42.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-02, ubuntu-32gb-hel1-2
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: ubuntu-32gb-hel1-2, 2026-10-02 11:13:13 → 2026-10-02 13:01:14, 6480 s, peak 5.24 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest