fluoranthene+OCH3 C17H12O

A2_3f25a88e27 · SMILES COc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey WNTGFTARVIYRPW-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	56.3	74.0	+17.8
2	102.6	125.4	+22.8
3	120.2	133.8	+13.6
4	145.4	153.2	+7.9
5	171.8	185.7	+13.9
6	216.8	231.0	+14.1
7	260.8	274.9	+14.1
8	268.1	277.8	+9.7
9	270.8	278.3	+7.6
10	303.6	307.2	+3.5
11	363.2	372.1	+8.9
12	425.3	430.6	+5.4
13	442.2	449.2	+7.0
14	471.4	482.5	+11.1
15	478.9	490.6	+11.7
16	490.4	496.2	+5.8
17	524.2	529.6	+5.5
18	566.1	569.6	+3.5
19	589.6	591.5	+1.8
20	600.9	604.8	+3.9
21	608.3	623.2	+14.9
22	640.4	650.3	+9.9
23	665.8	681.0	+15.2
24	688.1	691.3	+3.2
25	724.5	731.1	+6.7
26	748.6	759.8	+11.2
27	788.2	802.4	+14.1
28	790.0	805.0	+15.0
29	815.5	820.7	+5.2
30	821.0	843.4	+22.3
31	843.9	861.8	+17.9
32	859.8	870.2	+10.5
33	884.2	903.4	+19.2
34	908.6	932.1	+23.5
35	918.9	939.5	+20.6
36	929.5	950.0	+20.6
37	929.7	959.9	+30.2
38	964.0	1000.4	+36.4
39	975.0	1008.6	+33.6
40	1000.8	1010.1	+9.3
41	1045.4	1050.8	+5.3
42	1069.4	1080.1	+10.7
43	1076.3	1090.4	+14.2
44	1125.1	1136.8	+11.7
45	1129.0	1140.3	+11.3
46	1176.2	1163.1	-13.1
47	1184.8	1191.7	+7.0
48	1195.6	1194.6	-1.0
49	1212.6	1212.0	-0.6
50	1220.6	1224.8	+4.2
51	1244.6	1239.5	-5.0
52	1255.4	1255.2	-0.2
53	1262.5	1270.8	+8.2
54	1302.6	1303.2	+0.6
55	1325.6	1332.4	+6.7
56	1366.1	1365.9	-0.2
57	1408.1	1399.8	-8.3
58	1416.3	1422.6	+6.3
59	1449.9	1460.6	+10.6
60	1467.9	1475.6	+7.7
61	1480.7	1493.9	+13.3
62	1496.7	1507.0	+10.3
63	1507.4	1524.3	+16.9
64	1520.5	1529.2	+8.7
65	1524.1	1541.9	+17.8
66	1534.9	1549.9	+14.9
67	1542.2	1572.2	+29.9
68	1631.2	1661.1	+29.9
69	1656.3	1684.9	+28.6
70	1660.7	1699.3	+38.6
71	1672.2	1715.3	+43.1
72	1674.9	1719.1	+44.2
73	3023.2	3059.2	+36.1
74	3082.8	3131.2	+48.4
75	3155.9	3199.2	+43.2
76	3178.8	3222.5	+43.7
77	3179.9	3222.7	+42.8
78	3186.5	3230.7	+44.2
79	3189.1	3232.0	+42.9
80	3189.9	3232.7	+42.8
81	3202.7	3245.5	+42.8
82	3204.2	3246.8	+42.7
83	3206.3	3248.9	+42.7
84	3228.5	3274.2	+45.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, 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| 4 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, 2026-09-22 15:59:08 → 2026-09-22 18:15:49, 8200 s, peak 7.43 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest