perylene+CN C21H11N

P3_4d14684fda · SMILES N#Cc1cc2cccc3c4cccc5cccc(c(c1)c23)c54 · InChIKey XIAQGWUBSVVSDT-UHFFFAOYSA-N

Cheap level done

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

93 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	19.5	43.5	+23.9
2	86.9	96.1	+9.3
3	99.8	114.4	+14.7
4	114.1	129.3	+15.2
5	138.8	155.1	+16.3
6	195.1	205.9	+10.8
7	219.5	227.6	+8.2
8	239.9	248.4	+8.5
9	258.6	269.0	+10.4
10	308.5	310.8	+2.3
11	324.2	327.8	+3.6
12	355.1	357.5	+2.4
13	421.3	434.9	+13.6
14	427.4	436.4	+9.0
15	431.6	438.0	+6.4
16	446.0	457.6	+11.6
17	472.4	483.9	+11.5
18	479.8	485.2	+5.4
19	517.3	529.3	+12.0
20	536.6	542.4	+5.8
21	546.2	550.1	+3.9
22	560.2	565.8	+5.6
23	563.2	568.8	+5.6
24	605.5	620.2	+14.7
25	626.8	633.4	+6.7
26	637.9	646.0	+8.1
27	650.2	657.9	+7.8
28	661.1	667.8	+6.7
29	665.7	673.2	+7.5
30	679.4	684.5	+5.1
31	769.0	777.7	+8.6
32	777.6	788.9	+11.3
33	783.9	795.2	+11.3
34	805.1	808.7	+3.6
35	807.3	813.0	+5.8
36	815.0	828.4	+13.4
37	829.1	836.5	+7.4
38	853.1	867.8	+14.6
39	881.0	908.1	+27.1
40	891.1	914.1	+23.0
41	897.4	919.5	+22.2
42	912.9	934.6	+21.7
43	919.2	937.0	+17.7
44	925.8	942.4	+16.6
45	968.9	1000.8	+31.9
46	976.8	1006.3	+29.5
47	980.1	1011.3	+31.2
48	1006.7	1015.3	+8.6
49	1009.5	1023.6	+14.1
50	1072.3	1080.7	+8.5
51	1104.2	1107.5	+3.2
52	1129.3	1136.2	+6.9
53	1150.7	1158.0	+7.3
54	1177.1	1169.3	-7.8
55	1195.3	1190.2	-5.1
56	1200.0	1201.4	+1.5
57	1225.5	1224.4	-1.1
58	1228.5	1231.0	+2.5
59	1247.4	1242.0	-5.4
60	1252.4	1251.4	-1.0
61	1270.8	1263.5	-7.2
62	1319.7	1321.5	+1.8
63	1338.9	1350.0	+11.2
64	1379.5	1364.9	-14.5
65	1392.3	1393.1	+0.8
66	1399.2	1408.9	+9.6
67	1403.0	1411.3	+8.3
68	1410.8	1418.5	+7.8
69	1411.6	1423.2	+11.7
70	1459.5	1479.4	+19.9
71	1488.8	1500.8	+11.9
72	1503.5	1520.7	+17.2
73	1520.7	1544.9	+24.2
74	1536.9	1576.2	+39.3
75	1569.1	1599.0	+29.9
76	1616.8	1663.0	+46.1
77	1635.7	1668.6	+32.9
78	1647.5	1675.7	+28.2
79	1650.7	1677.0	+26.3
80	1662.7	1704.0	+41.3
81	1674.4	1720.3	+45.8
82	2346.0	2385.9	+40.0
83	3184.9	3228.6	+43.7
84	3188.5	3231.0	+42.6
85	3189.0	3232.0	+43.1
86	3201.8	3245.3	+43.5
87	3203.8	3246.7	+42.8
88	3204.7	3247.9	+43.2
89	3211.7	3254.3	+42.6
90	3217.3	3261.8	+44.5
91	3220.7	3264.9	+44.3
92	3233.3	3279.5	+46.2
93	3241.3	3287.6	+46.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-17, 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 20:38:34 → 2026-10-17 01:53:05, 18870 s, peak 10.21 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest