benzo[k]fluoranthene+OCH3 C21H14O

P3_2500d7179b · SMILES COc1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 · InChIKey WJXWMKWUUBSRND-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	42.6	57.6	+15.1
2	67.3	82.2	+14.9
3	107.9	117.5	+9.6
4	110.7	121.9	+11.2
5	143.4	152.2	+8.9
6	172.8	187.1	+14.3
7	192.9	198.7	+5.8
8	206.4	214.3	+7.9
9	235.6	230.5	-5.1
10	269.9	275.4	+5.4
11	277.4	280.1	+2.8
12	311.9	318.9	+7.0
13	336.1	341.9	+5.8
14	381.3	391.4	+10.1
15	426.4	433.5	+7.1
16	442.2	446.2	+4.0
17	472.1	481.4	+9.2
18	476.4	481.7	+5.3
19	479.6	489.5	+9.8
20	485.3	494.4	+9.1
21	514.3	518.9	+4.5
22	522.1	528.0	+5.9
23	564.6	570.0	+5.4
24	595.1	597.4	+2.3
25	612.5	617.2	+4.7
26	616.8	631.7	+15.0
27	639.1	648.5	+9.4
28	647.8	663.6	+15.8
29	683.1	687.2	+4.1
30	686.6	691.2	+4.6
31	736.5	746.6	+10.0
32	759.9	773.3	+13.4
33	766.0	774.0	+7.9
34	789.5	803.8	+14.3
35	796.3	809.6	+13.3
36	807.5	815.9	+8.4
37	817.0	820.9	+4.0
38	826.5	844.8	+18.3
39	839.1	855.3	+16.2
40	849.9	866.4	+16.5
41	896.6	920.0	+23.4
42	903.2	924.4	+21.2
43	912.1	935.9	+23.8
44	916.7	941.1	+24.4
45	932.1	946.5	+14.4
46	949.1	956.9	+7.8
47	961.6	992.6	+31.1
48	965.1	994.5	+29.4
49	975.4	1002.1	+26.7
50	983.4	1011.4	+28.0
51	1044.0	1048.3	+4.3
52	1070.2	1080.1	+10.0
53	1075.4	1094.9	+19.5
54	1116.9	1128.0	+11.1
55	1127.7	1138.6	+10.9
56	1163.6	1167.5	+3.9
57	1185.3	1170.3	-14.9
58	1188.5	1183.3	-5.2
59	1203.7	1187.8	-15.9
60	1213.4	1217.1	+3.7
61	1228.3	1228.7	+0.4
62	1239.2	1241.2	+2.0
63	1249.8	1247.6	-2.2
64	1263.4	1273.1	+9.7
65	1282.8	1290.6	+7.7
66	1298.3	1307.0	+8.7
67	1306.2	1316.6	+10.4
68	1353.2	1361.6	+8.4
69	1384.8	1395.8	+11.0
70	1409.4	1398.9	-10.5
71	1417.1	1420.3	+3.1
72	1446.6	1455.5	+8.9
73	1458.1	1468.6	+10.5
74	1468.1	1479.2	+11.1
75	1477.5	1487.2	+9.7
76	1493.2	1507.3	+14.0
77	1502.1	1516.7	+14.6
78	1512.3	1526.3	+13.9
79	1519.3	1535.6	+16.3
80	1534.3	1541.2	+6.9
81	1537.8	1566.5	+28.7
82	1557.3	1583.0	+25.8
83	1631.9	1660.0	+28.1
84	1651.0	1682.9	+31.9
85	1655.9	1695.1	+39.2
86	1670.9	1708.1	+37.2
87	1675.0	1714.3	+39.3
88	1683.3	1733.7	+50.4
89	3025.4	3061.4	+36.0
90	3084.3	3132.5	+48.2
91	3158.0	3201.2	+43.1
92	3176.1	3220.4	+44.3
93	3177.5	3221.5	+44.0
94	3179.4	3223.1	+43.7
95	3180.4	3223.7	+43.3
96	3184.2	3227.5	+43.3
97	3189.8	3233.3	+43.5
98	3190.4	3233.7	+43.3
99	3202.3	3246.1	+43.8
100	3204.0	3246.6	+42.6
101	3215.6	3260.1	+44.6
102	3217.9	3261.8	+43.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-11, 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, 2026-10-11 12:11:42 → 2026-10-11 18:06:17, 21274 s, peak 10.42 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest