fluoranthene+vinyl C18H12

A2_02c8833bd5 · SMILES C=Cc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey VZYRVFYNRIUQIA-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)

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	59.2	71.5	+12.3
2	99.3	105.2	+5.8
3	120.7	133.7	+12.9
4	142.3	154.0	+11.7
5	171.7	179.5	+7.8
6	191.0	194.6	+3.6
7	238.3	243.5	+5.2
8	280.2	284.6	+4.4
9	324.6	327.9	+3.4
10	347.6	350.8	+3.1
11	374.5	379.5	+4.9
12	442.2	451.6	+9.4
13	456.0	462.7	+6.7
14	472.1	482.1	+10.0
15	486.1	488.3	+2.2
16	543.4	551.4	+8.0
17	562.9	571.0	+8.1
18	567.5	576.6	+9.1
19	593.4	598.4	+5.0
20	606.9	612.0	+5.1
21	640.0	645.7	+5.8
22	649.2	661.5	+12.3
23	681.0	689.2	+8.2
24	719.8	726.8	+7.0
25	731.9	741.1	+9.2
26	759.7	772.7	+13.0
27	778.1	790.8	+12.6
28	796.6	810.1	+13.5
29	805.3	812.6	+7.3
30	841.4	854.4	+13.0
31	850.9	861.2	+10.4
32	863.7	883.1	+19.5
33	888.1	911.0	+22.9
34	915.3	939.6	+24.3
35	931.5	959.1	+27.5
36	936.3	961.0	+24.7
37	949.0	970.5	+21.5
38	952.1	979.4	+27.3
39	969.4	1005.4	+36.0
40	976.9	1010.3	+33.3
41	1028.5	1037.5	+9.0
42	1031.7	1040.8	+9.0
43	1053.3	1057.8	+4.5
44	1055.0	1062.4	+7.3
45	1075.4	1082.3	+6.9
46	1112.1	1119.8	+7.7
47	1127.5	1134.6	+7.1
48	1178.9	1179.9	+1.0
49	1191.6	1185.8	-5.8
50	1196.0	1190.5	-5.4
51	1221.9	1221.5	-0.4
52	1244.0	1237.3	-6.7
53	1265.8	1278.5	+12.7
54	1309.5	1307.4	-2.1
55	1330.5	1334.2	+3.7
56	1342.5	1344.2	+1.7
57	1358.2	1352.7	-5.5
58	1383.5	1388.5	+5.0
59	1416.5	1425.1	+8.6
60	1439.0	1442.2	+3.2
61	1465.2	1467.4	+2.2
62	1481.1	1493.0	+11.9
63	1485.4	1500.1	+14.7
64	1497.1	1511.3	+14.2
65	1521.2	1545.1	+23.9
66	1539.7	1573.5	+33.8
67	1632.5	1662.9	+30.4
68	1645.1	1675.1	+30.0
69	1649.3	1695.1	+45.8
70	1662.2	1705.1	+42.8
71	1667.6	1708.6	+41.0
72	1705.4	1738.5	+33.2
73	3162.1	3202.8	+40.7
74	3171.5	3215.3	+43.8
75	3179.3	3222.6	+43.3
76	3183.1	3226.4	+43.3
77	3185.3	3228.5	+43.2
78	3186.7	3229.4	+42.7
79	3195.6	3238.9	+43.2
80	3197.9	3241.2	+43.3
81	3204.6	3247.8	+43.2
82	3207.6	3251.3	+43.7
83	3213.4	3257.7	+44.3
84	3248.4	3292.6	+44.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-20, 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| 10 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, 2026-09-19 23:46:35 → 2026-09-20 02:15:06, 8911 s, peak 8.01 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest