pyrene+NH2 C16H11N

A2_a446301566 · SMILES Nc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey MFUFBSLEAGDECJ-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	77.4	88.3	+10.9
2	155.3	173.9	+18.6
3	185.4	191.3	+6.0
4	220.9	226.7	+5.7
5	250.8	259.6	+8.8
6	259.6	264.1	+4.5
7	294.6	317.6	+23.0
8	346.1	357.9	+11.9
9	372.1	374.3	+2.2
10	402.5	417.8	+15.3
11	412.9	418.7	+5.8
12	477.8	481.0	+3.2
13	507.5	512.1	+4.6
14	509.2	514.5	+5.2
15	510.8	522.5	+11.7
16	542.9	548.6	+5.7
17	548.6	561.3	+12.7
18	568.1	574.7	+6.6
19	575.5	577.0	+1.5
20	597.7	615.1	+17.4
21	628.7	635.5	+6.7
22	658.3	673.3	+15.0
23	687.4	701.1	+13.6
24	719.5	732.3	+12.8
25	771.3	780.3	+9.0
26	775.2	782.0	+6.8
27	778.2	784.3	+6.0
28	809.5	825.6	+16.1
29	815.0	828.8	+13.8
30	830.9	839.9	+9.1
31	843.4	861.9	+18.5
32	858.2	885.1	+27.0
33	868.8	890.2	+21.5
34	909.1	938.3	+29.2
35	962.4	996.1	+33.7
36	969.5	1003.8	+34.3
37	977.9	1005.2	+27.4
38	998.2	1011.4	+13.2
39	1006.4	1015.5	+9.1
40	1018.0	1027.3	+9.3
41	1111.5	1118.2	+6.7
42	1126.7	1123.7	-3.0
43	1142.0	1144.6	+2.6
44	1171.1	1173.0	+1.9
45	1189.9	1174.8	-15.1
46	1212.0	1212.9	+0.9
47	1220.2	1221.8	+1.6
48	1239.5	1240.5	+1.0
49	1271.8	1272.8	+1.0
50	1276.9	1285.5	+8.6
51	1349.6	1323.7	-25.9
52	1357.5	1362.7	+5.2
53	1368.1	1372.2	+4.1
54	1423.6	1405.5	-18.1
55	1442.8	1444.7	+1.9
56	1455.1	1476.6	+21.5
57	1470.5	1488.0	+17.5
58	1480.8	1502.6	+21.8
59	1505.9	1528.1	+22.2
60	1521.9	1557.3	+35.4
61	1549.5	1574.0	+24.5
62	1620.0	1644.3	+24.3
63	1636.0	1678.0	+42.0
64	1658.9	1687.5	+28.7
65	1661.3	1692.6	+31.3
66	1685.6	1711.6	+26.1
67	1694.8	1734.0	+39.3
68	3169.0	3214.2	+45.2
69	3169.2	3214.8	+45.6
70	3173.6	3217.9	+44.3
71	3174.9	3218.8	+43.9
72	3176.9	3220.1	+43.3
73	3183.4	3227.3	+43.9
74	3192.5	3236.0	+43.5
75	3193.3	3236.5	+43.3
76	3202.7	3245.6	+42.9
77	3549.1	3596.9	+47.8
78	3647.4	3697.0	+49.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-04, 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: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-2, 2026-10-04 08:14:58 → 2026-10-04 10:44:15, 8957 s, peak 6.72 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest