fluoranthene+CHO C17H10O

A2_5a9365499b · SMILES O=Cc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey KSMRJNBUEKDYGN-UHFFFAOYSA-N

Cheap level done

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

78 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	61.1	73.5	+12.3
2	113.0	131.1	+18.2
3	134.5	141.8	+7.3
4	140.5	162.1	+21.6
5	172.2	186.3	+14.2
6	234.1	241.5	+7.4
7	252.9	263.7	+10.8
8	279.6	284.6	+5.0
9	295.7	300.8	+5.1
10	337.4	345.6	+8.2
11	431.0	434.5	+3.4
12	446.4	451.0	+4.6
13	456.9	468.2	+11.3
14	471.5	482.1	+10.6
15	489.3	494.6	+5.3
16	534.5	538.7	+4.3
17	579.3	577.0	-2.3
18	587.8	591.6	+3.8
19	589.5	604.0	+14.6
20	638.5	646.3	+7.9
21	654.8	659.9	+5.1
22	657.4	669.6	+12.2
23	689.4	693.4	+4.0
24	756.4	768.0	+11.6
25	766.6	772.7	+6.1
26	789.5	802.9	+13.4
27	803.6	816.9	+13.2
28	816.2	820.7	+4.5
29	839.8	855.2	+15.5
30	861.0	880.2	+19.2
31	871.7	882.8	+11.1
32	906.2	925.4	+19.1
33	918.6	939.5	+21.0
34	925.9	942.5	+16.5
35	930.4	953.4	+22.9
36	969.4	1004.0	+34.6
37	975.6	1007.5	+31.9
38	980.5	1013.0	+32.5
39	1004.7	1014.6	+9.9
40	1030.4	1049.7	+19.3
41	1046.9	1052.0	+5.1
42	1071.6	1081.3	+9.7
43	1113.6	1122.3	+8.6
44	1131.0	1142.7	+11.7
45	1170.8	1164.2	-6.6
46	1192.2	1185.0	-7.1
47	1208.6	1216.2	+7.5
48	1224.3	1225.2	+0.8
49	1247.0	1241.5	-5.5
50	1262.3	1271.9	+9.6
51	1308.6	1306.2	-2.3
52	1319.8	1323.9	+4.1
53	1360.4	1357.4	-3.0
54	1409.7	1402.9	-6.8
55	1413.8	1422.1	+8.3
56	1436.2	1439.6	+3.5
57	1459.1	1466.8	+7.7
58	1470.5	1477.5	+7.0
59	1474.5	1489.3	+14.8
60	1506.7	1522.7	+16.0
61	1517.3	1542.3	+25.0
62	1537.6	1568.0	+30.4
63	1613.7	1647.7	+33.9
64	1653.9	1682.2	+28.3
65	1656.0	1696.7	+40.6
66	1663.1	1710.2	+47.1
67	1676.0	1718.0	+42.0
68	1794.4	1829.0	+34.7
69	2901.7	2952.4	+50.7
70	3176.1	3219.1	+43.0
71	3182.9	3225.5	+42.6
72	3183.8	3226.7	+42.9
73	3191.5	3234.2	+42.7
74	3192.1	3235.1	+42.9
75	3193.9	3236.2	+42.3
76	3206.5	3249.1	+42.6
77	3208.5	3251.0	+42.5
78	3221.2	3264.2	+43.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-03, 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 21:22:58 → 2026-10-03 00:07:56, 9898 s, peak 6.97 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest