fluoranthene+OH C16H10O

A2_abcb2cfa5c · SMILES Oc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey BAEJEVICVJAQME-UHFFFAOYSA-N

Cheap level done

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

75 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	95.1	110.5	+15.4
2	112.2	125.5	+13.3
3	147.9	160.8	+12.9
4	186.4	193.3	+6.9
5	238.3	250.7	+12.4
6	287.6	294.5	+6.9
7	306.0	311.1	+5.1
8	310.8	317.5	+6.7
9	317.6	387.0	+69.4
10	397.5	404.6	+7.1
11	431.8	437.0	+5.2
12	441.5	451.2	+9.6
13	450.9	464.4	+13.5
14	506.6	508.9	+2.3
15	530.6	538.1	+7.5
16	535.8	542.9	+7.1
17	602.1	604.3	+2.1
18	612.7	627.6	+14.9
19	625.9	630.9	+5.0
20	633.5	642.4	+8.8
21	653.7	667.3	+13.5
22	667.6	671.5	+3.9
23	736.5	745.2	+8.7
24	758.0	770.5	+12.5
25	770.3	782.6	+12.3
26	793.9	808.7	+14.8
27	814.6	819.6	+5.0
28	818.6	834.3	+15.6
29	846.9	879.5	+32.6
30	867.5	892.3	+24.8
31	888.0	909.3	+21.3
32	902.8	914.0	+11.3
33	909.8	932.5	+22.7
34	935.5	969.7	+34.2
35	962.2	971.8	+9.6
36	970.5	1004.5	+34.0
37	976.9	1008.2	+31.2
38	1000.7	1011.5	+10.8
39	1053.4	1064.0	+10.6
40	1060.9	1068.1	+7.2
41	1105.8	1113.6	+7.7
42	1141.3	1147.9	+6.6
43	1178.3	1170.2	-8.1
44	1185.2	1187.4	+2.2
45	1192.2	1189.6	-2.6
46	1209.0	1208.9	-0.1
47	1221.2	1232.6	+11.4
48	1253.8	1255.2	+1.3
49	1279.4	1294.0	+14.6
50	1311.8	1304.6	-7.2
51	1333.4	1336.3	+2.9
52	1354.2	1350.8	-3.3
53	1418.2	1426.2	+8.0
54	1430.4	1431.6	+1.2
55	1462.4	1475.5	+13.2
56	1472.8	1481.4	+8.5
57	1491.4	1506.6	+15.2
58	1511.6	1529.5	+17.9
59	1525.1	1546.8	+21.7
60	1540.8	1572.7	+31.9
61	1632.4	1663.4	+30.9
62	1654.2	1693.2	+38.9
63	1662.6	1696.4	+33.8
64	1665.8	1707.9	+42.0
65	1682.0	1722.4	+40.4
66	3161.3	3206.1	+44.9
67	3178.6	3222.0	+43.3
68	3180.1	3223.8	+43.8
69	3183.7	3227.0	+43.4
70	3192.3	3235.4	+43.1
71	3195.4	3238.6	+43.2
72	3203.5	3245.8	+42.3
73	3207.8	3250.8	+43.0
74	3209.3	3253.2	+44.0
75	3755.9	3794.9	+39.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-04, 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, 2026-10-04 16:00:29 → 2026-10-04 18:22:14, 8505 s, peak 6.45 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest