picene+NO2 C22H13NO2

P3_086e85b2d7 · SMILES O=[N+]([O-])c1cccc2ccc3c4ccc5ccccc5c4ccc3c12 · InChIKey BFDCPLYCGFJYBP-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

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

108 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	-53.7	39.1	+92.8
2	33.2	48.1	+14.9
3	37.1	66.8	+29.7
4	75.7	117.7	+42.1
5	99.4	121.0	+21.7
6	114.6	122.3	+7.8
7	153.3	174.5	+21.2
8	168.3	175.8	+7.5
9	175.6	187.0	+11.4
10	210.9	225.1	+14.2
11	253.4	252.7	-0.7
12	256.0	257.7	+1.7
13	299.7	305.4	+5.7
14	307.1	321.6	+14.5
15	342.6	350.3	+7.7
16	368.6	384.1	+15.5
17	404.0	418.6	+14.6
18	441.6	447.4	+5.7
19	462.9	474.1	+11.2
20	480.7	482.1	+1.4
21	503.1	510.2	+7.1
22	507.6	517.6	+10.0
23	520.5	530.8	+10.3
24	527.4	533.7	+6.4
25	534.5	537.9	+3.4
26	554.5	565.9	+11.4
27	561.3	567.1	+5.9
28	585.5	595.9	+10.3
29	600.7	606.4	+5.7
30	633.6	645.0	+11.4
31	664.5	669.4	+4.9
32	675.7	690.3	+14.6
33	708.5	716.2	+7.8
34	716.7	731.7	+14.9
35	739.7	752.2	+12.5
36	748.9	762.1	+13.2
37	762.1	772.9	+10.8
38	769.5	790.0	+20.5
39	777.2	792.6	+15.4
40	801.2	806.9	+5.8
41	808.3	822.7	+14.5
42	809.7	827.0	+17.3
43	833.8	852.5	+18.7
44	841.7	861.5	+19.8
45	848.1	862.5	+14.4
46	872.6	880.4	+7.8
47	879.8	897.8	+18.0
48	889.2	903.1	+13.9
49	907.6	931.7	+24.0
50	916.6	935.9	+19.3
51	921.8	946.1	+24.4
52	942.6	978.3	+35.7
53	953.1	987.6	+34.6
54	966.1	1000.5	+34.4
55	975.7	1008.1	+32.5
56	987.6	1010.8	+23.2
57	992.9	1018.1	+25.2
58	1061.8	1070.5	+8.7
59	1072.0	1081.3	+9.3
60	1111.2	1120.0	+8.8
61	1135.1	1129.8	-5.4
62	1174.7	1172.3	-2.5
63	1188.9	1182.2	-6.7
64	1195.3	1194.3	-1.0
65	1197.4	1197.2	-0.2
66	1223.8	1212.0	-11.8
67	1233.1	1243.6	+10.5
68	1247.4	1248.8	+1.4
69	1254.0	1255.2	+1.2
70	1274.9	1283.3	+8.4
71	1286.6	1294.5	+7.9
72	1300.1	1309.3	+9.2
73	1316.5	1326.8	+10.2
74	1350.0	1358.8	+8.8
75	1372.0	1367.3	-4.8
76	1386.5	1384.1	-2.4
77	1392.5	1402.1	+9.6
78	1408.3	1421.7	+13.5
79	1428.0	1443.2	+15.1
80	1438.2	1471.3	+33.1
81	1462.9	1475.2	+12.3
82	1473.4	1487.8	+14.4
83	1480.0	1497.6	+17.6
84	1495.3	1506.1	+10.8
85	1535.5	1555.7	+20.1
86	1559.5	1585.3	+25.8
87	1572.2	1599.5	+27.3
88	1584.4	1615.4	+31.0
89	1617.4	1655.5	+38.1
90	1641.3	1668.8	+27.5
91	1645.8	1673.1	+27.3
92	1661.2	1691.3	+30.1
93	1667.6	1703.3	+35.7
94	1673.4	1717.8	+44.3
95	1678.5	1722.2	+43.7
96	3179.7	3223.4	+43.7
97	3183.7	3227.0	+43.3
98	3188.4	3232.4	+44.0
99	3191.6	3234.8	+43.3
100	3193.5	3235.6	+42.1
101	3206.5	3249.1	+42.5
102	3209.4	3251.9	+42.6
103	3215.7	3259.9	+44.3
104	3223.3	3265.6	+42.3
105	3226.7	3271.8	+45.1
106	3232.9	3279.0	+46.1
107	3251.8	3298.9	+47.2
108	3323.4	3368.5	+45.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-09, 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, 2026-10-09 03:18:27 → 2026-10-09 12:01:20, 31372 s, peak 12.9 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest