fluoranthene+CONH2 C17H11NO

A2_097651503c · SMILES NC(=O)c1cccc2c1-c1cccc3cccc-2c13 · InChIKey QKBAMIDRRMQMNX-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	55.6	72.8	+17.1
2	58.6	89.8	+31.2
3	112.3	125.7	+13.4
4	156.4	169.2	+12.8
5	168.8	183.6	+14.8
6	174.0	187.1	+13.0
7	239.1	245.6	+6.5
8	258.7	265.1	+6.4
9	301.3	308.5	+7.2
10	340.3	345.5	+5.2
11	346.3	351.4	+5.2
12	397.2	431.3	+34.1
13	428.3	441.7	+13.5
14	443.3	456.1	+12.8
15	470.1	479.8	+9.8
16	482.8	490.7	+8.0
17	499.1	503.3	+4.1
18	544.4	550.3	+5.9
19	560.4	571.4	+11.0
20	573.4	582.4	+9.0
21	592.9	603.3	+10.3
22	600.0	612.5	+12.5
23	630.4	634.4	+4.0
24	636.7	647.9	+11.2
25	642.5	651.7	+9.1
26	666.2	676.0	+9.8
27	752.9	764.1	+11.2
28	770.5	782.0	+11.5
29	772.1	786.2	+14.1
30	788.0	802.2	+14.2
31	795.2	808.6	+13.4
32	811.1	818.2	+7.1
33	817.9	824.6	+6.6
34	842.6	861.7	+19.1
35	851.0	866.9	+15.9
36	916.0	940.0	+24.0
37	926.6	952.1	+25.6
38	943.6	957.0	+13.3
39	946.4	969.0	+22.6
40	968.5	1003.9	+35.3
41	971.0	1006.1	+35.1
42	990.0	1013.0	+22.9
43	1004.3	1018.9	+14.7
44	1058.0	1062.1	+4.1
45	1075.1	1085.4	+10.3
46	1092.0	1101.9	+10.0
47	1110.4	1129.0	+18.5
48	1140.6	1147.5	+6.9
49	1162.7	1163.9	+1.2
50	1182.8	1181.0	-1.8
51	1197.3	1192.3	-5.1
52	1217.0	1216.3	-0.8
53	1239.3	1238.9	-0.4
54	1260.7	1265.0	+4.3
55	1280.2	1282.6	+2.3
56	1306.5	1304.2	-2.3
57	1346.8	1342.9	-3.9
58	1373.3	1390.4	+17.1
59	1411.4	1410.6	-0.8
60	1420.3	1428.0	+7.7
61	1433.1	1445.3	+12.2
62	1468.6	1476.6	+8.0
63	1485.0	1496.9	+12.0
64	1493.1	1512.3	+19.2
65	1524.0	1545.0	+21.0
66	1541.3	1571.9	+30.6
67	1624.0	1656.5	+32.4
68	1638.8	1669.1	+30.3
69	1642.1	1674.5	+32.4
70	1652.2	1689.5	+37.3
71	1656.5	1697.2	+40.7
72	1676.9	1717.6	+40.7
73	1776.9	1808.3	+31.3
74	3177.8	3221.8	+44.0
75	3181.9	3225.0	+43.1
76	3185.8	3229.2	+43.5
77	3189.2	3232.1	+42.9
78	3197.5	3241.5	+44.0
79	3199.8	3242.4	+42.6
80	3202.4	3245.6	+43.2
81	3210.8	3255.1	+44.3
82	3259.1	3303.2	+44.2
83	3578.2	3626.6	+48.4
84	3701.6	3750.6	+49.0

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

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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-hel1-12, 2026-09-20 07:22:58 → 2026-09-20 09:55:01, 9123 s, peak 8.26 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest