benzo[e]pyrene+CH3 C21H14

P3_0734c205ad · SMILES Cc1ccc2ccc3cccc4c5ccccc5c1c2c34 · InChIKey XDJHCQPWMRCILL-UHFFFAOYSA-N

Cheap level done

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

99 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	49.8	62.7	+13.0
2	86.0	100.1	+14.0
3	109.9	120.0	+10.1
4	129.5	143.9	+14.4
5	192.5	197.3	+4.8
6	243.6	252.0	+8.4
7	281.1	286.8	+5.7
8	285.3	294.3	+9.0
9	299.8	299.7	-0.1
10	324.4	329.2	+4.7
11	329.9	335.5	+5.5
12	350.5	354.6	+4.1
13	398.6	402.9	+4.3
14	429.0	433.9	+4.9
15	445.7	454.6	+8.8
16	448.9	457.1	+8.2
17	464.6	470.8	+6.3
18	479.5	485.8	+6.3
19	516.6	527.9	+11.3
20	541.1	549.5	+8.4
21	546.0	555.1	+9.1
22	574.5	582.0	+7.5
23	588.1	595.3	+7.2
24	608.9	619.1	+10.2
25	634.0	638.5	+4.4
26	657.5	666.7	+9.2
27	664.1	673.8	+9.6
28	713.4	718.0	+4.6
29	728.2	741.3	+13.1
30	752.9	759.6	+6.7
31	764.7	777.2	+12.5
32	773.6	788.9	+15.3
33	784.3	792.6	+8.3
34	785.3	799.5	+14.2
35	804.8	820.2	+15.4
36	837.1	856.6	+19.5
37	850.7	860.4	+9.7
38	856.4	873.1	+16.7
39	873.7	896.9	+23.2
40	899.5	922.1	+22.6
41	921.1	930.8	+9.8
42	945.4	971.6	+26.2
43	950.9	976.9	+26.0
44	963.1	982.7	+19.5
45	964.2	998.0	+33.8
46	975.9	1007.7	+31.9
47	981.0	1014.0	+33.0
48	1029.2	1034.7	+5.4
49	1063.5	1073.5	+10.0
50	1068.7	1075.7	+7.0
51	1086.0	1092.7	+6.7
52	1106.2	1117.5	+11.3
53	1121.0	1129.4	+8.5
54	1152.7	1159.0	+6.2
55	1184.2	1169.0	-15.1
56	1190.8	1193.6	+2.8
57	1206.6	1204.8	-1.8
58	1219.4	1225.0	+5.6
59	1232.8	1238.6	+5.8
60	1254.8	1249.7	-5.2
61	1270.1	1275.8	+5.7
62	1282.4	1282.0	-0.4
63	1301.1	1306.3	+5.2
64	1326.3	1317.1	-9.2
65	1339.5	1338.8	-0.7
66	1355.7	1363.6	+7.9
67	1368.9	1372.2	+3.3
68	1394.2	1377.2	-17.0
69	1422.4	1443.6	+21.2
70	1442.3	1454.2	+11.9
71	1444.7	1462.4	+17.7
72	1466.9	1483.0	+16.1
73	1473.7	1488.9	+15.3
74	1515.0	1533.0	+18.0
75	1518.3	1533.8	+15.4
76	1528.7	1539.4	+10.7
77	1531.6	1543.7	+12.1
78	1549.8	1575.0	+25.2
79	1571.8	1598.7	+26.9
80	1608.8	1640.5	+31.7
81	1625.9	1660.6	+34.7
82	1646.5	1682.1	+35.6
83	1656.3	1694.6	+38.3
84	1663.9	1704.0	+40.1
85	1682.7	1721.4	+38.8
86	3037.6	3077.4	+39.8
87	3098.0	3147.7	+49.8
88	3135.7	3184.9	+49.2
89	3174.8	3219.1	+44.4
90	3177.4	3221.3	+43.9
91	3181.6	3225.0	+43.4
92	3186.4	3229.5	+43.1
93	3193.3	3237.2	+43.9
94	3196.4	3240.4	+44.0
95	3199.2	3242.6	+43.4
96	3202.6	3245.8	+43.2
97	3216.7	3261.6	+44.9
98	3233.7	3280.8	+47.1
99	3289.5	3335.7	+46.3

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): aza four-rings and five-ring systems (layer P3)
Run: ubuntu-32gb-hel1-2, 2026-10-14 17:35:29 → 2026-10-14 23:13:55, 20305 s, peak 10.46 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest