fluoranthene+CONH2 C17H11NO

A2_a7660342b4 · SMILES NC(=O)c1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey CWCSHMVLTGRWDG-UHFFFAOYSA-N

Cheap level done

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	59.0	85.1	+26.1
2	70.3	91.2	+20.9
3	112.6	124.3	+11.7
4	129.2	139.5	+10.3
5	139.7	153.3	+13.6
6	203.1	216.5	+13.4
7	227.4	236.0	+8.6
8	272.1	278.7	+6.6
9	308.6	315.5	+7.0
10	314.8	318.5	+3.7
11	340.2	343.9	+3.7
12	426.7	439.2	+12.5
13	442.1	452.3	+10.2
14	443.9	456.9	+13.1
15	452.3	462.8	+10.5
16	479.3	487.5	+8.3
17	509.2	515.3	+6.1
18	533.6	538.8	+5.2
19	554.9	567.5	+12.6
20	583.1	591.5	+8.4
21	593.7	605.9	+12.3
22	614.2	623.2	+9.0
23	628.9	633.7	+4.8
24	636.2	645.4	+9.1
25	654.6	665.5	+10.9
26	672.4	680.5	+8.1
27	726.6	732.2	+5.5
28	759.3	770.3	+10.9
29	766.0	777.6	+11.5
30	784.8	798.4	+13.6
31	800.3	808.9	+8.5
32	808.1	816.8	+8.7
33	831.6	847.6	+16.0
34	879.5	890.2	+10.6
35	886.7	910.7	+24.0
36	912.5	936.5	+24.0
37	918.5	942.2	+23.7
38	937.4	947.9	+10.5
39	938.8	969.9	+31.0
40	943.2	972.3	+29.1
41	976.9	1001.6	+24.8
42	978.8	1008.6	+29.8
43	996.0	1010.1	+14.1
44	1053.2	1063.8	+10.6
45	1059.9	1067.0	+7.0
46	1096.2	1107.0	+10.8
47	1106.2	1123.3	+17.1
48	1126.4	1134.0	+7.6
49	1147.1	1154.1	+7.0
50	1183.5	1185.7	+2.1
51	1194.1	1189.0	-5.1
52	1207.5	1196.6	-10.8
53	1242.4	1231.7	-10.7
54	1257.6	1262.1	+4.5
55	1297.2	1300.2	+2.9
56	1326.2	1334.2	+8.1
57	1350.4	1341.6	-8.7
58	1359.8	1367.1	+7.3
59	1401.7	1416.6	+14.9
60	1422.9	1429.6	+6.7
61	1445.3	1451.8	+6.5
62	1467.2	1477.0	+9.8
63	1488.3	1502.5	+14.2
64	1509.5	1527.2	+17.7
65	1511.2	1530.8	+19.6
66	1535.1	1567.8	+32.7
67	1629.4	1659.8	+30.4
68	1645.9	1664.7	+18.8
69	1649.4	1677.2	+27.7
70	1662.5	1701.9	+39.4
71	1663.2	1709.0	+45.8
72	1672.1	1717.6	+45.6
73	1786.6	1814.9	+28.3
74	3180.3	3223.4	+43.1
75	3183.9	3227.1	+43.2
76	3186.9	3229.9	+43.1
77	3193.9	3236.7	+42.8
78	3195.6	3239.6	+44.0
79	3196.6	3241.4	+44.8
80	3208.2	3250.9	+42.7
81	3208.9	3252.3	+43.4
82	3216.1	3260.8	+44.7
83	3573.4	3622.0	+48.6
84	3692.0	3741.2	+49.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-04, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Provenance

Releases: none yet
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-2, 2026-10-04 05:12:05 → 2026-10-04 08:46:00, 12834 s, peak 7.77 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest