fluoranthene+CF3 C17H9F3

A2_27370742a0 · SMILES FC(F)(F)c1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey AFPOMNUUXJWBOJ-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	49.1	65.3	+16.2
2	58.6	74.0	+15.5
3	117.3	131.5	+14.2
4	134.8	138.2	+3.4
5	136.5	149.3	+12.8
6	169.8	183.3	+13.6
7	203.8	207.0	+3.2
8	243.0	249.9	+6.9
9	281.6	282.7	+1.1
10	299.8	305.7	+5.9
11	326.8	331.4	+4.6
12	390.1	399.8	+9.7
13	421.3	424.9	+3.7
14	442.4	451.2	+8.8
15	469.6	479.9	+10.3
16	474.0	483.4	+9.4
17	499.9	504.6	+4.7
18	516.4	522.4	+5.9
19	549.5	558.8	+9.3
20	567.0	573.0	+6.0
21	580.8	587.4	+6.7
22	594.6	605.4	+10.8
23	616.6	617.2	+0.6
24	644.0	648.9	+4.8
25	650.0	661.2	+11.1
26	689.4	699.0	+9.6
27	698.7	711.4	+12.8
28	739.4	745.2	+5.8
29	759.9	773.1	+13.3
30	776.2	789.0	+12.7
31	796.9	807.4	+10.5
32	802.2	812.8	+10.6
33	831.3	846.3	+15.0
34	841.3	848.4	+7.1
35	865.4	888.1	+22.7
36	890.9	913.8	+22.9
37	918.8	942.3	+23.5
38	938.6	947.3	+8.6
39	940.0	973.2	+33.3
40	956.9	988.6	+31.7
41	975.7	1011.1	+35.4
42	980.6	1014.2	+33.5
43	1009.5	1015.0	+5.6
44	1051.6	1059.1	+7.5
45	1059.8	1063.6	+3.8
46	1103.1	1114.6	+11.5
47	1118.2	1121.4	+3.1
48	1134.2	1143.9	+9.7
49	1172.5	1184.9	+12.4
50	1178.3	1187.4	+9.1
51	1193.8	1195.7	+2.0
52	1198.3	1198.2	-0.2
53	1223.1	1235.0	+12.0
54	1238.5	1241.7	+3.1
55	1250.6	1252.8	+2.1
56	1295.5	1297.3	+1.8
57	1326.9	1330.7	+3.8
58	1338.0	1349.6	+11.6
59	1358.1	1359.7	+1.5
60	1402.7	1396.9	-5.7
61	1420.5	1431.0	+10.4
62	1452.4	1460.8	+8.4
63	1475.4	1490.3	+14.9
64	1484.7	1499.4	+14.8
65	1503.0	1516.0	+13.1
66	1521.3	1545.0	+23.7
67	1544.4	1577.5	+33.1
68	1633.3	1664.5	+31.2
69	1657.7	1692.4	+34.7
70	1663.5	1702.4	+38.8
71	1667.1	1707.9	+40.8
72	1670.5	1711.6	+41.0
73	3182.0	3225.1	+43.1
74	3187.2	3230.4	+43.2
75	3189.9	3232.2	+42.3
76	3197.9	3240.7	+42.8
77	3198.6	3241.1	+42.4
78	3204.4	3246.9	+42.5
79	3210.0	3254.2	+44.2
80	3229.1	3272.4	+43.3
81	3232.8	3276.0	+43.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, ubuntu-32gb-hel1-9
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| 4 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-hel1-9, 2026-09-21 23:00:27 → 2026-09-22 01:57:17, 10610 s, peak 8.69 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest