pyrene+ C16H10

P3c_cce0ad25a5 · SMILES c1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey BBEAQIROQSPTKN-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	102.1	108.3	+6.2
2	147.9	161.2	+13.3
3	204.6	210.0	+5.4
4	247.5	255.9	+8.4
5	257.3	264.9	+7.7
6	352.9	354.7	+1.8
7	399.2	408.1	+8.9
8	413.3	416.1	+2.8
9	458.6	462.4	+3.8
10	471.5	480.0	+8.5
11	485.6	495.6	+10.0
12	500.0	501.0	+1.0
13	504.1	506.8	+2.6
14	537.9	535.4	-2.5
15	543.4	547.3	+3.9
16	550.2	557.7	+7.5
17	604.3	609.6	+5.3
18	678.7	689.0	+10.3
19	695.4	699.0	+3.6
20	700.7	704.7	+3.9
21	742.9	746.9	+4.0
22	770.2	776.2	+6.0
23	784.5	792.4	+7.8
24	816.2	821.4	+5.2
25	832.7	836.0	+3.3
26	837.7	843.9	+6.3
27	843.9	857.9	+14.0
28	879.8	893.0	+13.2
29	946.4	966.5	+20.1
30	960.5	979.4	+19.0
31	987.5	1004.9	+17.4
32	996.6	1008.8	+12.2
33	999.6	1014.6	+15.0
34	1003.5	1027.7	+24.2
35	1008.2	1031.8	+23.6
36	1014.2	1038.2	+23.9
37	1103.7	1109.1	+5.4
38	1130.9	1133.6	+2.8
39	1148.3	1147.6	-0.7
40	1175.4	1171.1	-4.4
41	1181.2	1177.5	-3.7
42	1210.9	1206.4	-4.5
43	1223.4	1223.6	+0.1
44	1244.9	1247.4	+2.5
45	1255.0	1253.6	-1.5
46	1274.1	1270.7	-3.5
47	1276.2	1283.6	+7.3
48	1373.2	1354.3	-19.0
49	1387.3	1358.8	-28.5
50	1390.2	1386.3	-3.9
51	1438.7	1448.5	+9.9
52	1461.7	1452.3	-9.4
53	1467.2	1462.5	-4.7
54	1477.0	1482.3	+5.4
55	1478.1	1487.7	+9.5
56	1528.7	1549.2	+20.5
57	1533.7	1553.3	+19.6
58	1577.4	1596.0	+18.6
59	1593.7	1610.3	+16.6
60	1602.0	1614.9	+12.8
61	1605.2	1638.6	+33.4
62	1671.7	1717.3	+45.5
63	3206.6	3247.7	+41.0
64	3207.1	3248.0	+40.9
65	3208.1	3248.4	+40.3
66	3209.6	3249.4	+39.8
67	3211.7	3252.4	+40.7
68	3212.4	3252.9	+40.5
69	3218.9	3260.0	+41.1
70	3220.7	3261.2	+40.6
71	3233.1	3272.9	+39.9
72	3233.8	3273.9	+40.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-14, 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: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-13 23:57:56 → 2026-10-14 03:02:04, 11047 s, peak 5.86 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest