fluoranthene+CH3 C17H12

A2_041da590e8 · SMILES Cc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey XTJQJDCUHJRGCX-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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	93.9	105.7	+11.8
2	111.6	125.7	+14.0
3	120.5	131.1	+10.6
4	150.8	183.9	+33.1
5	193.3	197.4	+4.1
6	221.2	229.2	+8.0
7	289.2	291.6	+2.4
8	303.5	308.9	+5.3
9	322.7	330.3	+7.6
10	368.0	371.5	+3.5
11	443.9	450.2	+6.3
12	449.0	458.1	+9.1
13	467.6	470.4	+2.9
14	490.9	494.7	+3.9
15	513.5	522.0	+8.6
16	536.1	541.4	+5.3
17	573.4	577.8	+4.5
18	578.8	590.5	+11.8
19	630.8	635.6	+4.8
20	635.5	640.7	+5.2
21	671.2	685.7	+14.5
22	682.3	688.1	+5.8
23	720.5	724.9	+4.4
24	761.0	772.0	+11.0
25	768.6	777.5	+8.9
26	776.2	783.9	+7.7
27	803.0	813.5	+10.5
28	812.0	823.4	+11.4
29	848.3	861.3	+13.0
30	888.3	907.0	+18.7
31	909.6	918.1	+8.5
32	916.4	936.1	+19.7
33	928.4	943.9	+15.5
34	935.7	965.1	+29.4
35	954.5	981.9	+27.4
36	970.5	1000.0	+29.4
37	977.4	1002.0	+24.7
38	994.9	1009.8	+14.9
39	1041.7	1048.3	+6.6
40	1057.0	1065.5	+8.5
41	1066.6	1071.5	+4.9
42	1068.6	1073.0	+4.5
43	1123.7	1132.2	+8.5
44	1137.9	1145.1	+7.2
45	1179.9	1168.9	-11.0
46	1194.5	1185.5	-9.0
47	1207.2	1203.5	-3.7
48	1223.7	1224.5	+0.7
49	1243.3	1247.3	+4.0
50	1267.8	1276.5	+8.7
51	1293.9	1295.6	+1.7
52	1326.5	1326.5	+0.1
53	1347.5	1341.6	-5.9
54	1402.4	1399.5	-2.9
55	1411.4	1416.4	+5.0
56	1439.6	1447.5	+7.8
57	1463.0	1470.8	+7.9
58	1468.2	1477.2	+9.0
59	1477.2	1493.5	+16.3
60	1501.3	1515.6	+14.3
61	1514.1	1521.5	+7.5
62	1517.9	1530.6	+12.8
63	1526.7	1544.5	+17.8
64	1547.3	1573.2	+25.9
65	1630.8	1662.4	+31.6
66	1642.1	1681.9	+39.7
67	1659.7	1692.0	+32.3
68	1663.0	1706.6	+43.6
69	1674.0	1717.4	+43.4
70	3041.4	3077.4	+36.0
71	3093.3	3143.8	+50.4
72	3125.4	3173.1	+47.7
73	3173.8	3217.6	+43.8
74	3179.2	3222.7	+43.4
75	3180.3	3223.8	+43.5
76	3188.2	3231.8	+43.6
77	3189.8	3232.7	+43.0
78	3193.8	3237.2	+43.4
79	3202.6	3244.9	+42.3
80	3204.0	3247.2	+43.2
81	3216.3	3259.4	+43.1

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| 3 cm⁻¹; wb97x max |Δω| 22 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, 2026-09-20 00:03:16 → 2026-09-20 02:07:01, 7424 s, peak 7.02 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest