fluoranthene+OCH3 C17H12O

A2_5a264a248c · SMILES COc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey KQJIBYKKDJMJJX-UHFFFAOYSA-N

Cheap level done

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

84 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	60.7	70.6	+9.9
2	106.9	123.6	+16.7
3	124.0	139.3	+15.2
4	152.6	168.4	+15.9
5	164.6	169.7	+5.1
6	203.6	213.2	+9.6
7	236.5	242.9	+6.5
8	253.3	248.8	-4.5
9	293.0	298.9	+6.0
10	332.4	333.9	+1.5
11	364.0	368.2	+4.2
12	369.3	380.1	+10.7
13	440.9	451.4	+10.4
14	471.8	482.0	+10.2
15	480.7	487.8	+7.1
16	492.3	502.7	+10.4
17	546.7	551.7	+4.9
18	569.2	573.3	+4.1
19	583.1	597.2	+14.1
20	598.6	604.1	+5.5
21	621.7	627.4	+5.6
22	642.6	653.6	+11.1
23	683.4	695.7	+12.3
24	691.2	699.9	+8.7
25	726.5	732.3	+5.7
26	758.5	772.3	+13.9
27	776.9	790.1	+13.2
28	793.0	809.3	+16.3
29	804.4	810.3	+5.9
30	827.7	845.3	+17.6
31	834.8	854.6	+19.8
32	855.6	863.0	+7.4
33	884.6	910.0	+25.3
34	921.3	945.3	+24.0
35	927.0	958.0	+31.0
36	933.6	961.4	+27.8
37	947.9	969.7	+21.8
38	971.4	1008.3	+36.9
39	974.2	1009.7	+35.5
40	1022.6	1034.5	+11.9
41	1052.2	1063.0	+10.8
42	1061.7	1068.3	+6.6
43	1099.8	1112.0	+12.3
44	1118.5	1128.8	+10.2
45	1128.0	1136.3	+8.3
46	1182.4	1186.8	+4.4
47	1184.7	1188.3	+3.5
48	1191.8	1191.0	-0.7
49	1196.1	1192.7	-3.4
50	1211.1	1212.5	+1.5
51	1237.8	1240.3	+2.5
52	1250.1	1245.3	-4.8
53	1282.9	1290.0	+7.1
54	1317.2	1319.4	+2.2
55	1333.1	1341.0	+7.9
56	1357.3	1354.4	-3.0
57	1396.2	1392.3	-3.9
58	1416.9	1424.8	+7.9
59	1443.8	1453.0	+9.1
60	1470.7	1480.0	+9.2
61	1490.7	1505.0	+14.3
62	1498.0	1509.7	+11.7
63	1503.3	1512.1	+8.9
64	1520.0	1524.2	+4.2
65	1524.2	1539.6	+15.4
66	1533.9	1548.9	+15.0
67	1551.0	1578.6	+27.7
68	1629.9	1661.2	+31.3
69	1654.7	1681.4	+26.7
70	1657.8	1701.6	+43.8
71	1665.4	1710.2	+44.8
72	1673.3	1715.8	+42.5
73	3030.5	3066.3	+35.9
74	3091.1	3139.2	+48.1
75	3160.9	3203.7	+42.8
76	3177.3	3220.8	+43.5
77	3182.1	3225.7	+43.6
78	3183.5	3226.7	+43.2
79	3187.8	3230.7	+42.9
80	3193.7	3237.0	+43.3
81	3196.7	3240.2	+43.5
82	3205.9	3250.1	+44.2
83	3221.3	3265.7	+44.3
84	3225.8	3270.8	+45.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-02, 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: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-2, 2026-10-02 18:19:30 → 2026-10-02 21:31:16, 11505 s, peak 7.42 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest