pyrene+SH C16H10S

A2_5d08d2da6f · SMILES Sc1ccc2ccc3cccc4ccc1c2c34 · InChIKey ZLJXXSDJRKUBQX-UHFFFAOYSA-N

Cheap level done

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

75 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	71.3	83.5	+12.2
2	109.7	120.3	+10.6
3	168.9	195.5	+26.7
4	186.2	205.4	+19.2
5	208.8	224.1	+15.3
6	228.8	275.4	+46.7
7	267.4	303.6	+36.3
8	297.1	321.3	+24.2
9	333.6	337.4	+3.9
10	407.5	414.6	+7.1
11	419.6	422.5	+2.9
12	421.8	434.9	+13.2
13	480.4	484.6	+4.2
14	504.7	514.9	+10.2
15	519.3	526.0	+6.6
16	521.0	531.5	+10.5
17	536.8	543.0	+6.2
18	553.2	560.4	+7.2
19	588.8	597.7	+8.9
20	602.2	617.0	+14.9
21	643.9	651.7	+7.8
22	694.4	706.5	+12.1
23	703.2	708.4	+5.2
24	728.8	740.9	+12.0
25	766.8	771.9	+5.1
26	773.6	784.0	+10.4
27	808.5	821.3	+12.8
28	833.1	841.0	+7.9
29	834.7	847.3	+12.6
30	847.7	855.2	+7.5
31	850.7	864.0	+13.3
32	868.3	882.7	+14.4
33	910.7	938.4	+27.7
34	931.9	965.4	+33.5
35	958.2	986.1	+27.9
36	970.0	999.4	+29.5
37	976.6	1000.6	+24.0
38	985.5	1009.1	+23.7
39	991.5	1015.6	+24.1
40	1040.3	1053.9	+13.5
41	1113.8	1122.3	+8.6
42	1133.2	1141.2	+7.9
43	1168.9	1144.1	-24.8
44	1182.0	1184.4	+2.4
45	1194.1	1190.8	-3.3
46	1212.4	1213.8	+1.5
47	1234.1	1241.2	+7.1
48	1253.3	1255.9	+2.5
49	1274.3	1281.4	+7.1
50	1279.1	1286.4	+7.3
51	1346.6	1309.6	-37.0
52	1351.6	1365.0	+13.4
53	1402.2	1387.7	-14.5
54	1418.3	1434.2	+15.9
55	1448.8	1458.3	+9.5
56	1455.4	1470.4	+15.0
57	1470.5	1485.5	+15.1
58	1498.6	1525.0	+26.4
59	1528.7	1563.0	+34.3
60	1546.1	1571.4	+25.3
61	1593.5	1620.3	+26.7
62	1633.9	1672.5	+38.6
63	1642.2	1680.3	+38.2
64	1660.9	1688.8	+27.9
65	1682.4	1729.7	+47.3
66	2654.2	2703.7	+49.5
67	3178.2	3222.5	+44.3
68	3180.9	3224.1	+43.2
69	3184.6	3228.7	+44.1
70	3187.1	3230.5	+43.4
71	3188.5	3231.6	+43.1
72	3196.4	3240.4	+44.0
73	3206.7	3249.4	+42.7
74	3212.8	3255.5	+42.8
75	3221.7	3266.3	+44.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-03, 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, 2026-10-03 00:07:56 → 2026-10-03 02:40:52, 9175 s, peak 6.83 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest