benzo[a]pyrene+OCH3 C21H14O

P3_0bf323c494 · SMILES COc1ccc2ccc3cc4ccccc4c4ccc1c2c34 · InChIKey KDSMQHXNODATQB-UHFFFAOYSA-N

Cheap level done

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

102 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	50.7	61.8	+11.1
2	69.0	85.9	+16.9
3	91.2	104.2	+13.0
4	131.6	140.6	+9.0
5	155.6	162.2	+6.7
6	156.9	164.1	+7.1
7	218.9	222.1	+3.1
8	239.5	250.4	+10.9
9	253.6	260.5	+6.9
10	272.4	282.3	+9.9
11	303.9	306.8	+2.9
12	306.0	316.8	+10.9
13	343.1	353.6	+10.4
14	363.5	366.7	+3.2
15	420.6	425.5	+4.9
16	432.2	442.9	+10.7
17	450.8	456.0	+5.2
18	469.9	478.4	+8.5
19	494.8	500.0	+5.3
20	514.6	527.7	+13.1
21	531.9	535.3	+3.4
22	537.8	548.1	+10.3
23	561.0	569.8	+8.8
24	565.0	570.6	+5.5
25	579.6	583.9	+4.3
26	614.4	628.5	+14.1
27	634.5	639.2	+4.7
28	655.1	659.9	+4.8
29	681.9	694.4	+12.5
30	712.3	717.3	+5.0
31	716.9	723.5	+6.6
32	718.1	729.1	+11.0
33	755.0	766.6	+11.6
34	768.5	780.3	+11.8
35	801.2	814.7	+13.6
36	814.6	823.1	+8.5
37	821.5	836.0	+14.5
38	836.3	851.3	+15.0
39	838.8	855.5	+16.7
40	858.3	865.0	+6.7
41	863.9	881.4	+17.5
42	889.3	897.2	+8.0
43	897.4	914.4	+17.1
44	908.1	923.3	+15.2
45	925.1	954.0	+28.9
46	940.9	975.5	+34.6
47	965.3	998.2	+32.9
48	973.5	1008.3	+34.8
49	983.0	1013.7	+30.7
50	1042.3	1051.1	+8.8
51	1054.7	1062.3	+7.6
52	1070.0	1081.5	+11.5
53	1126.5	1133.4	+6.9
54	1143.6	1141.2	-2.5
55	1166.0	1156.6	-9.5
56	1183.4	1182.7	-0.8
57	1185.0	1188.0	+3.0
58	1196.6	1190.7	-5.8
59	1204.5	1198.5	-5.9
60	1209.6	1217.6	+8.0
61	1231.9	1237.1	+5.2
62	1237.1	1238.7	+1.6
63	1269.0	1261.3	-7.7
64	1276.8	1283.9	+7.1
65	1300.9	1305.2	+4.2
66	1303.4	1310.7	+7.3
67	1345.3	1347.5	+2.3
68	1364.4	1371.6	+7.2
69	1386.6	1380.1	-6.5
70	1401.6	1400.6	-1.0
71	1411.0	1421.3	+10.3
72	1446.2	1451.2	+5.0
73	1454.2	1461.8	+7.7
74	1457.8	1477.4	+19.6
75	1475.1	1488.5	+13.4
76	1499.9	1510.8	+10.9
77	1510.4	1530.9	+20.4
78	1518.5	1532.8	+14.2
79	1521.0	1538.2	+17.2
80	1533.6	1546.2	+12.6
81	1554.2	1580.8	+26.6
82	1565.4	1590.6	+25.3
83	1615.5	1642.9	+27.4
84	1627.0	1666.0	+39.0
85	1649.9	1678.0	+28.1
86	1655.9	1689.0	+33.1
87	1671.1	1717.0	+46.0
88	1686.2	1728.2	+41.9
89	3027.5	3063.8	+36.3
90	3088.6	3136.8	+48.2
91	3158.8	3202.1	+43.3
92	3173.4	3219.0	+45.5
93	3176.0	3220.2	+44.2
94	3178.8	3222.1	+43.3
95	3184.7	3228.8	+44.1
96	3188.9	3232.4	+43.5
97	3194.9	3238.5	+43.6
98	3202.6	3246.7	+44.1
99	3209.7	3254.2	+44.5
100	3223.2	3268.9	+45.7
101	3227.5	3271.6	+44.2
102	3233.9	3278.6	+44.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-15, 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, 2026-10-15 11:28:37 → 2026-10-15 17:34:40, 21963 s, peak 10.72 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest