aza-fluoranthene-3+NO2 C15H8N2O2

P3_0d234813c3 · SMILES O=[N+]([O-])c1cnc2c3c(cccc13)-c1ccccc1-2 · InChIKey OWBZSLDPZLYBQC-UHFFFAOYSA-N

Cheap level done

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

75 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	12.9	77.3	+64.4
2	62.0	115.4	+53.5
3	113.6	130.4	+16.8
4	150.3	168.8	+18.5
5	167.1	177.5	+10.4
6	177.3	192.3	+15.0
7	245.8	258.7	+13.0
8	274.0	282.1	+8.1
9	306.6	310.6	+4.0
10	341.7	354.9	+13.2
11	379.3	391.4	+12.0
12	435.0	448.0	+13.0
13	445.8	459.4	+13.6
14	460.4	468.0	+7.6
15	475.4	488.9	+13.5
16	520.2	526.2	+6.0
17	558.6	567.4	+8.9
18	566.8	579.5	+12.8
19	575.6	581.5	+5.8
20	625.5	634.1	+8.5
21	642.5	654.4	+12.0
22	666.1	671.4	+5.3
23	680.9	694.9	+14.0
24	711.7	716.2	+4.5
25	753.3	776.3	+23.1
26	765.5	778.0	+12.5
27	779.0	792.7	+13.7
28	789.7	797.6	+7.9
29	813.5	824.9	+11.4
30	816.3	830.1	+13.8
31	835.5	850.0	+14.5
32	868.3	880.1	+11.8
33	899.3	922.6	+23.3
34	930.9	952.0	+21.1
35	954.7	985.5	+30.8
36	972.5	988.7	+16.2
37	977.1	1004.3	+27.2
38	991.5	1024.0	+32.6
39	996.6	1032.5	+36.0
40	1031.8	1042.0	+10.2
41	1051.2	1060.3	+9.1
42	1066.6	1076.1	+9.5
43	1107.9	1118.5	+10.6
44	1147.4	1157.0	+9.6
45	1163.1	1170.0	+6.9
46	1193.7	1186.8	-7.0
47	1205.6	1199.5	-6.1
48	1225.7	1233.7	+8.1
49	1255.9	1266.6	+10.7
50	1306.1	1297.4	-8.7
51	1315.5	1325.9	+10.4
52	1331.5	1334.8	+3.3
53	1369.6	1375.0	+5.4
54	1391.8	1407.5	+15.7
55	1408.6	1434.5	+25.9
56	1430.7	1445.4	+14.7
57	1460.8	1472.0	+11.2
58	1464.4	1483.2	+18.8
59	1496.5	1513.3	+16.8
60	1511.9	1533.5	+21.6
61	1526.4	1555.9	+29.5
62	1610.0	1637.1	+27.1
63	1635.6	1670.7	+35.1
64	1639.6	1677.9	+38.3
65	1654.3	1689.3	+35.0
66	1660.8	1704.9	+44.1
67	1671.4	1713.4	+42.0
68	3188.2	3230.8	+42.6
69	3192.9	3235.2	+42.3
70	3198.6	3241.0	+42.4
71	3206.9	3248.3	+41.5
72	3209.1	3251.3	+42.2
73	3218.5	3260.6	+42.1
74	3240.7	3284.6	+43.9
75	3282.5	3324.3	+41.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, 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, 2026-10-10 03:47:33 → 2026-10-10 06:47:19, 10785 s, peak 7.19 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest