aza-fluoranthene-5+CH3 C16H11N

P3_2359a3366c · SMILES Cc1cc2c3c(ccnc3c1)-c1ccccc1-2 · InChIKey CDCAFRGVKACMRC-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	86.6	25.6	-61.0
2	90.5	105.9	+15.3
3	115.0	125.9	+11.0
4	151.3	162.3	+11.0
5	182.7	187.5	+4.8
6	228.6	240.4	+11.8
7	279.1	285.9	+6.9
8	289.1	292.4	+3.3
9	306.4	313.1	+6.8
10	382.1	385.9	+3.7
11	431.0	438.7	+7.7
12	441.6	450.2	+8.6
13	455.0	468.6	+13.6
14	503.9	507.3	+3.4
15	516.4	528.8	+12.4
16	536.6	539.9	+3.3
17	595.2	605.7	+10.6
18	602.0	609.2	+7.2
19	622.9	627.6	+4.7
20	653.6	663.5	+9.9
21	664.7	670.3	+5.5
22	673.0	685.9	+12.8
23	741.6	748.3	+6.7
24	766.5	780.4	+13.9
25	783.3	795.0	+11.7
26	817.9	824.2	+6.3
27	823.2	837.9	+14.7
28	862.5	877.3	+14.8
29	887.1	905.0	+17.8
30	894.3	909.1	+14.8
31	896.1	917.7	+21.6
32	919.4	946.1	+26.7
33	940.7	971.3	+30.6
34	964.2	974.8	+10.6
35	976.5	997.8	+21.3
36	981.5	1004.9	+23.4
37	992.3	1014.1	+21.8
38	1033.3	1037.5	+4.2
39	1053.0	1062.4	+9.5
40	1059.2	1067.3	+8.1
41	1077.2	1086.6	+9.3
42	1105.1	1112.2	+7.1
43	1144.1	1154.3	+10.1
44	1175.9	1185.5	+9.7
45	1186.9	1187.3	+0.4
46	1196.6	1195.5	-1.1
47	1244.6	1218.9	-25.7
48	1266.2	1273.7	+7.5
49	1309.7	1303.6	-6.1
50	1328.4	1328.3	-0.1
51	1353.6	1352.9	-0.7
52	1370.0	1372.3	+2.3
53	1419.7	1435.5	+15.8
54	1432.0	1441.7	+9.7
55	1444.4	1453.5	+9.2
56	1463.9	1476.6	+12.7
57	1483.1	1503.1	+20.0
58	1491.8	1507.8	+16.0
59	1513.1	1515.5	+2.5
60	1515.4	1529.6	+14.3
61	1526.6	1540.0	+13.4
62	1534.3	1563.9	+29.7
63	1631.0	1662.0	+31.0
64	1646.2	1677.6	+31.4
65	1661.2	1704.1	+42.9
66	1662.2	1708.2	+46.0
67	1669.9	1710.6	+40.8
68	3041.6	3076.9	+35.3
69	3091.7	3142.1	+50.4
70	3132.0	3178.6	+46.6
71	3161.0	3205.1	+44.1
72	3178.3	3222.0	+43.7
73	3182.4	3225.2	+42.8
74	3188.6	3231.4	+42.8
75	3198.4	3241.5	+43.1
76	3202.4	3245.0	+42.5
77	3205.4	3247.9	+42.5
78	3209.2	3252.4	+43.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-16, 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: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
Run: ubuntu-32gb-hel1-2, 2026-10-16 06:07:36 → 2026-10-16 08:40:59, 9202 s, peak 6.61 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest