aza-fluoranthene-4+SH C15H9NS

P3_1f9c62c3b1 · SMILES Sc1ccc2c3c(cncc13)-c1ccccc1-2 · InChIKey NXKTWIAUFVRDCQ-UHFFFAOYSA-N

Cheap level done

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

72 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	66.8	79.6	+12.8
2	119.4	133.2	+13.8
3	144.5	162.0	+17.5
4	157.1	173.5	+16.4
5	172.5	196.0	+23.4
6	186.6	230.6	+44.0
7	241.7	263.3	+21.6
8	275.8	286.2	+10.4
9	319.8	324.0	+4.2
10	341.6	351.3	+9.8
11	423.1	429.2	+6.1
12	434.9	447.1	+12.2
13	458.5	467.9	+9.4
14	474.1	484.9	+10.8
15	509.5	515.5	+6.0
16	538.9	544.8	+5.9
17	578.5	580.0	+1.5
18	587.4	591.6	+4.3
19	589.2	602.8	+13.7
20	653.8	664.3	+10.5
21	665.0	672.5	+7.5
22	666.9	681.3	+14.4
23	696.8	701.8	+5.0
24	764.6	777.8	+13.2
25	784.9	797.6	+12.7
26	798.2	806.4	+8.2
27	818.5	832.8	+14.3
28	846.8	856.0	+9.2
29	855.8	878.5	+22.7
30	890.1	910.7	+20.7
31	914.7	940.2	+25.5
32	928.8	945.6	+16.8
33	940.6	971.4	+30.8
34	949.9	972.2	+22.3
35	958.3	988.7	+30.4
36	959.9	991.9	+32.0
37	981.4	1014.4	+33.0
38	1006.6	1018.6	+12.0
39	1054.3	1061.6	+7.3
40	1089.2	1089.4	+0.2
41	1118.8	1119.3	+0.5
42	1134.0	1151.9	+17.8
43	1169.4	1179.4	+10.0
44	1186.3	1186.9	+0.6
45	1197.4	1192.1	-5.2
46	1247.4	1231.7	-15.7
47	1260.0	1271.6	+11.5
48	1308.8	1310.0	+1.1
49	1328.2	1328.0	-0.3
50	1353.0	1352.6	-0.4
51	1356.8	1361.3	+4.5
52	1411.2	1419.7	+8.5
53	1432.0	1440.9	+9.0
54	1448.0	1454.3	+6.4
55	1477.1	1496.0	+18.9
56	1491.5	1508.3	+16.9
57	1498.3	1519.2	+20.9
58	1530.6	1563.1	+32.5
59	1629.3	1661.5	+32.2
60	1639.4	1667.4	+27.9
61	1650.0	1694.1	+44.1
62	1654.5	1698.3	+43.8
63	1663.9	1709.8	+46.0
64	2679.3	2726.6	+47.4
65	3173.8	3219.3	+45.5
66	3180.9	3224.6	+43.8
67	3183.5	3226.9	+43.4
68	3189.0	3232.2	+43.2
69	3191.9	3234.4	+42.5
70	3199.4	3242.3	+42.9
71	3206.8	3250.5	+43.7
72	3210.3	3253.4	+43.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-16, 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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Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
Run: ubuntu-32gb-hel1-2, 2026-10-16 03:42:49 → 2026-10-16 06:07:36, 8687 s, peak 6.4 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest