fluoranthene+COOH C17H10O2

A2_00b0ff5a24 · SMILES O=C(O)c1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey ZEFJFAAMFOSEFK-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

81 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	20.2	77.4	+57.2
2	62.5	82.0	+19.4
3	114.6	126.9	+12.3
4	121.3	134.9	+13.5
5	187.9	193.2	+5.3
6	206.2	221.6	+15.5
7	229.2	236.7	+7.5
8	292.9	303.0	+10.0
9	302.6	306.6	+4.0
10	305.0	308.8	+3.8
11	367.4	374.0	+6.6
12	443.2	448.7	+5.5
13	444.3	452.8	+8.4
14	448.3	461.1	+12.8
15	481.3	495.3	+13.9
16	490.7	496.4	+5.6
17	558.0	564.3	+6.3
18	565.4	580.2	+14.8
19	576.9	581.5	+4.7
20	614.2	627.1	+13.0
21	618.9	634.7	+15.8
22	630.4	641.7	+11.3
23	643.9	656.9	+13.0
24	673.5	694.9	+21.4
25	688.0	700.9	+12.8
26	725.5	735.2	+9.7
27	757.1	772.2	+15.1
28	765.9	778.8	+12.9
29	776.3	783.8	+7.4
30	782.3	797.6	+15.3
31	802.0	816.2	+14.1
32	837.2	854.7	+17.5
33	856.3	873.0	+16.8
34	898.2	916.5	+18.3
35	908.0	922.2	+14.3
36	913.3	923.0	+9.7
37	916.3	948.3	+31.9
38	957.7	987.3	+29.6
39	969.4	1001.1	+31.7
40	979.7	1003.7	+24.0
41	996.2	1011.3	+15.1
42	998.5	1029.6	+31.1
43	1060.3	1069.3	+9.0
44	1064.3	1072.6	+8.3
45	1108.0	1118.0	+10.0
46	1128.1	1140.7	+12.6
47	1162.6	1164.1	+1.6
48	1181.7	1184.3	+2.6
49	1194.1	1186.8	-7.3
50	1196.3	1199.5	+3.2
51	1215.2	1221.1	+5.9
52	1225.9	1242.8	+16.8
53	1264.1	1273.6	+9.6
54	1296.8	1299.0	+2.3
55	1330.1	1326.3	-3.8
56	1337.8	1340.0	+2.2
57	1377.8	1387.4	+9.6
58	1390.0	1408.2	+18.2
59	1417.3	1413.3	-4.0
60	1458.4	1467.3	+8.9
61	1468.9	1477.7	+8.7
62	1476.9	1494.7	+17.8
63	1506.1	1521.8	+15.7
64	1513.2	1536.3	+23.1
65	1541.3	1567.5	+26.1
66	1627.1	1661.0	+34.0
67	1631.2	1669.0	+37.8
68	1657.9	1692.8	+34.9
69	1661.0	1704.8	+43.8
70	1674.0	1715.3	+41.3
71	1809.5	1844.9	+35.4
72	3180.9	3224.2	+43.3
73	3183.4	3226.3	+42.8
74	3191.4	3234.6	+43.2
75	3192.8	3236.1	+43.3
76	3194.3	3237.0	+42.7
77	3205.7	3248.6	+42.9
78	3206.7	3249.4	+42.7
79	3244.6	3288.5	+44.0
80	3282.6	3327.3	+44.8
81	3700.1	3740.1	+40.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-20, ubuntu-32gb-hel1-12
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-12, 2026-09-19 21:31:31 → 2026-09-20 00:03:16, 9105 s, peak 7.89 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest