picene+CN C23H13N

P3_29827b6df4 · SMILES N#Cc1cc2c(ccc3c4ccccc4ccc32)c2ccccc12 · InChIKey CSGMOBRMPKGQME-UHFFFAOYSA-N

Cheap level done

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

105 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	30.8	44.5	+13.7
2	37.8	52.3	+14.4
3	98.4	110.1	+11.6
4	104.0	122.0	+18.0
5	108.2	122.8	+14.5
6	120.5	133.6	+13.1
7	155.2	165.3	+10.2
8	192.6	203.1	+10.6
9	213.8	227.0	+13.1
10	261.8	264.2	+2.4
11	272.2	277.9	+5.8
12	275.4	282.8	+7.4
13	316.9	331.2	+14.3
14	384.5	401.8	+17.3
15	399.0	404.1	+5.1
16	421.6	432.4	+10.8
17	422.4	439.1	+16.7
18	470.8	483.1	+12.3
19	475.3	484.6	+9.3
20	486.8	492.7	+5.9
21	507.4	517.7	+10.3
22	509.0	518.2	+9.2
23	516.8	520.1	+3.3
24	529.2	533.5	+4.3
25	552.9	563.3	+10.3
26	574.8	580.0	+5.2
27	592.0	603.0	+10.9
28	630.3	634.5	+4.3
29	635.1	647.1	+12.0
30	644.5	652.2	+7.6
31	659.9	672.2	+12.3
32	694.0	698.9	+4.9
33	729.0	741.5	+12.5
34	731.2	742.4	+11.2
35	763.5	772.3	+8.8
36	765.8	776.9	+11.1
37	768.5	782.0	+13.5
38	776.6	789.8	+13.2
39	800.6	806.4	+5.8
40	803.8	819.3	+15.5
41	834.5	851.9	+17.4
42	837.0	855.0	+18.0
43	875.5	882.9	+7.4
44	878.2	896.9	+18.7
45	882.1	905.0	+22.9
46	897.0	906.2	+9.2
47	897.6	919.1	+21.6
48	931.7	947.4	+15.7
49	938.5	969.5	+31.0
50	948.7	980.3	+31.6
51	957.6	990.6	+33.0
52	966.1	997.3	+31.1
53	988.2	1018.7	+30.5
54	994.3	1024.3	+30.0
55	1049.3	1060.3	+11.0
56	1063.4	1070.7	+7.3
57	1071.6	1081.4	+9.8
58	1078.1	1089.7	+11.6
59	1114.1	1121.8	+7.7
60	1178.7	1165.2	-13.5
61	1182.1	1181.2	-0.9
62	1196.7	1193.6	-3.1
63	1204.5	1204.7	+0.2
64	1214.6	1216.7	+2.1
65	1231.4	1221.7	-9.7
66	1253.6	1252.0	-1.6
67	1271.7	1276.5	+4.8
68	1281.8	1293.5	+11.6
69	1290.6	1298.1	+7.5
70	1303.7	1310.4	+6.7
71	1306.7	1318.5	+11.8
72	1360.1	1364.3	+4.2
73	1380.0	1378.3	-1.7
74	1391.2	1397.0	+5.8
75	1397.0	1404.8	+7.8
76	1412.7	1431.6	+19.0
77	1430.4	1443.9	+13.5
78	1459.9	1473.6	+13.7
79	1478.5	1486.9	+8.4
80	1487.2	1495.4	+8.3
81	1493.9	1504.7	+10.9
82	1527.2	1550.5	+23.3
83	1550.8	1578.9	+28.1
84	1570.6	1592.3	+21.8
85	1584.9	1615.1	+30.2
86	1619.8	1654.3	+34.4
87	1640.1	1669.7	+29.5
88	1652.1	1685.7	+33.6
89	1665.3	1702.0	+36.6
90	1669.4	1710.8	+41.4
91	1676.3	1721.7	+45.4
92	2338.9	2378.6	+39.7
93	3180.2	3223.7	+43.5
94	3184.9	3228.2	+43.3
95	3191.3	3234.0	+42.7
96	3193.8	3236.7	+42.9
97	3202.3	3245.3	+43.1
98	3206.3	3249.9	+43.6
99	3212.1	3255.7	+43.7
100	3214.7	3257.5	+42.8
101	3220.1	3265.3	+45.3
102	3223.3	3268.3	+45.0
103	3230.3	3276.3	+46.1
104	3240.7	3286.5	+45.8
105	3251.5	3299.2	+47.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-12, 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, 2026-10-11 18:06:17 → 2026-10-12 01:28:24, 26526 s, peak 11.86 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest