benzo[k]fluoranthene+CHO C21H12O

P3_2377eabf5d · SMILES O=Cc1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 · InChIKey QRLUYEFSIKFAMK-UHFFFAOYSA-N

Cheap level done

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

96 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	44.1	54.3	+10.2
2	70.5	88.6	+18.1
3	105.3	114.2	+8.9
4	122.6	135.4	+12.8
5	155.6	170.4	+14.8
6	173.2	184.8	+11.6
7	177.2	187.1	+9.9
8	216.5	221.8	+5.3
9	250.8	253.2	+2.3
10	272.6	276.9	+4.4
11	297.0	304.0	+7.0
12	335.1	341.5	+6.5
13	367.3	372.7	+5.4
14	427.1	432.0	+5.0
15	435.0	439.6	+4.7
16	469.0	479.6	+10.6
17	472.7	483.7	+11.0
18	478.4	484.2	+5.8
19	489.1	495.0	+5.9
20	513.1	516.9	+3.8
21	562.2	566.3	+4.1
22	568.8	572.1	+3.3
23	589.3	603.0	+13.8
24	605.2	608.5	+3.3
25	637.6	645.2	+7.5
26	640.5	646.5	+6.1
27	642.5	654.6	+12.1
28	682.6	686.7	+4.1
29	691.2	696.4	+5.2
30	742.9	752.1	+9.2
31	771.0	782.6	+11.7
32	774.0	785.8	+11.9
33	790.5	803.6	+13.1
34	799.3	811.0	+11.8
35	815.5	821.0	+5.5
36	822.0	834.2	+12.2
37	825.2	836.4	+11.2
38	846.3	863.2	+16.8
39	890.3	909.4	+19.2
40	904.8	923.4	+18.7
41	914.2	937.9	+23.7
42	921.7	945.4	+23.7
43	936.9	950.3	+13.3
44	945.8	954.5	+8.7
45	946.2	962.8	+16.6
46	966.2	998.9	+32.7
47	969.2	1003.9	+34.7
48	979.5	1008.2	+28.7
49	999.1	1013.6	+14.5
50	1032.5	1047.8	+15.3
51	1044.5	1048.9	+4.5
52	1070.4	1081.8	+11.4
53	1115.0	1126.6	+11.6
54	1128.7	1139.1	+10.4
55	1169.8	1167.9	-1.9
56	1182.0	1172.8	-9.2
57	1191.6	1183.2	-8.4
58	1213.0	1217.9	+4.9
59	1229.8	1219.0	-10.8
60	1249.8	1244.2	-5.7
61	1253.5	1261.0	+7.5
62	1269.0	1275.2	+6.2
63	1290.8	1300.1	+9.3
64	1301.7	1314.1	+12.4
65	1344.5	1352.5	+8.0
66	1381.1	1393.0	+11.9
67	1409.0	1398.2	-10.8
68	1412.9	1407.5	-5.4
69	1436.5	1443.6	+7.1
70	1450.8	1457.6	+6.8
71	1454.4	1462.6	+8.2
72	1469.2	1476.8	+7.6
73	1476.4	1492.8	+16.4
74	1491.0	1508.6	+17.7
75	1509.1	1535.9	+26.8
76	1537.8	1567.1	+29.2
77	1554.4	1581.7	+27.3
78	1626.0	1653.9	+28.0
79	1654.2	1682.8	+28.6
80	1656.0	1698.0	+42.1
81	1660.5	1700.2	+39.8
82	1673.5	1717.4	+43.9
83	1684.5	1733.0	+48.5
84	1795.8	1828.8	+33.0
85	2905.3	2956.4	+51.1
86	3176.9	3220.6	+43.7
87	3181.1	3224.4	+43.4
88	3182.5	3225.6	+43.0
89	3183.3	3226.2	+42.8
90	3186.5	3229.6	+43.0
91	3192.2	3235.2	+43.0
92	3193.1	3235.7	+42.5
93	3195.0	3238.7	+43.8
94	3201.9	3245.5	+43.6
95	3206.0	3248.5	+42.4
96	3207.0	3250.0	+43.0

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 06:46:15 → 2026-10-11 12:11:42, 19526 s, peak 9.89 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest