fluoranthene+NH2 C16H11N

A2_a44dc7e358 · SMILES Nc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey FREJZSNCUFQJEK-UHFFFAOYSA-N

Cheap level done

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

78 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	94.6	109.5	+14.9
2	111.7	123.4	+11.7
3	146.9	160.0	+13.1
4	187.2	191.5	+4.3
5	233.5	245.7	+12.2
6	284.6	291.7	+7.1
7	292.4	303.9	+11.5
8	299.4	308.9	+9.5
9	308.0	314.7	+6.7
10	390.5	395.8	+5.2
11	433.5	438.1	+4.6
12	442.0	451.1	+9.1
13	449.0	461.6	+12.6
14	505.8	510.5	+4.7
15	528.6	539.1	+10.5
16	538.9	542.7	+3.8
17	594.8	605.2	+10.3
18	601.3	608.9	+7.5
19	623.2	630.1	+6.9
20	630.4	639.6	+9.2
21	639.2	650.9	+11.7
22	662.2	672.8	+10.5
23	673.1	681.2	+8.1
24	741.6	749.4	+7.7
25	758.5	770.5	+12.1
26	769.3	781.6	+12.4
27	794.3	808.3	+14.0
28	811.6	818.0	+6.5
29	815.9	831.2	+15.3
30	847.8	874.0	+26.2
31	869.4	900.4	+31.0
32	887.8	909.6	+21.9
33	900.5	913.9	+13.4
34	903.7	928.2	+24.6
35	934.7	970.5	+35.8
36	963.0	970.8	+7.8
37	966.1	999.3	+33.2
38	975.6	1004.8	+29.1
39	996.8	1009.9	+13.1
40	1052.3	1063.6	+11.3
41	1061.2	1068.0	+6.8
42	1106.6	1112.5	+5.9
43	1119.8	1126.9	+7.2
44	1143.4	1148.3	+4.9
45	1182.3	1185.6	+3.3
46	1191.7	1191.0	-0.7
47	1204.2	1193.4	-10.8
48	1216.0	1220.5	+4.5
49	1255.2	1259.1	+4.0
50	1275.1	1277.0	+1.9
51	1318.7	1314.3	-4.4
52	1332.7	1331.7	-1.0
53	1357.0	1350.1	-6.9
54	1412.0	1420.8	+8.8
55	1427.2	1429.5	+2.4
56	1465.4	1470.7	+5.3
57	1475.8	1487.5	+11.7
58	1490.8	1506.3	+15.4
59	1513.8	1532.0	+18.2
60	1521.3	1542.7	+21.4
61	1538.2	1571.2	+32.9
62	1632.7	1663.9	+31.2
63	1655.3	1685.2	+30.0
64	1661.4	1699.5	+38.1
65	1662.3	1707.0	+44.7
66	1677.6	1709.2	+31.6
67	1694.8	1722.7	+27.9
68	3172.1	3216.0	+43.9
69	3174.1	3217.9	+43.8
70	3177.4	3221.0	+43.6
71	3178.4	3221.6	+43.2
72	3184.2	3227.5	+43.3
73	3189.3	3232.5	+43.3
74	3194.9	3238.2	+43.3
75	3201.6	3245.1	+43.5
76	3208.6	3251.6	+43.0
77	3548.9	3598.0	+49.1
78	3647.1	3696.7	+49.7

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

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.

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 02:44:16 → 2026-10-04 05:12:05, 8868 s, peak 6.66 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest