pyrene+CONH2 C17H11NO

A2_75730d770d · SMILES NC(=O)c1ccc2ccc3cccc4ccc1c2c34 · InChIKey JQWVVTBOEPIYHI-UHFFFAOYSA-N

Cheap level done

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

84 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	60.0	74.2	+14.3
2	67.3	97.3	+30.0
3	112.2	121.6	+9.4
4	173.8	184.6	+10.8
5	178.6	191.6	+13.0
6	221.6	226.0	+4.4
7	264.7	273.9	+9.3
8	269.4	280.9	+11.5
9	308.9	313.2	+4.2
10	350.9	359.8	+8.9
11	401.3	415.2	+14.0
12	411.4	420.0	+8.5
13	428.8	457.6	+28.8
14	462.9	471.8	+8.9
15	481.4	488.0	+6.5
16	506.4	516.6	+10.2
17	518.3	524.1	+5.8
18	519.3	530.0	+10.7
19	536.4	544.5	+8.0
20	558.7	567.4	+8.7
21	570.9	581.0	+10.1
22	575.3	585.0	+9.7
23	608.7	617.2	+8.6
24	627.8	640.3	+12.5
25	692.4	701.1	+8.6
26	696.1	708.5	+12.3
27	707.3	712.2	+4.9
28	729.5	743.1	+13.6
29	768.1	779.0	+10.8
30	778.0	786.2	+8.2
31	784.9	798.6	+13.7
32	819.7	832.8	+13.1
33	834.9	844.8	+10.0
34	841.4	855.4	+14.0
35	858.7	874.7	+16.0
36	872.5	882.3	+9.8
37	873.4	889.6	+16.2
38	913.2	941.9	+28.7
39	965.8	993.2	+27.5
40	971.6	1000.0	+28.4
41	980.5	1002.0	+21.5
42	992.1	1015.1	+23.0
43	996.8	1026.3	+29.5
44	1060.2	1070.6	+10.4
45	1106.8	1122.2	+15.4
46	1119.8	1130.4	+10.5
47	1136.7	1147.9	+11.1
48	1178.4	1153.8	-24.6
49	1184.2	1191.5	+7.3
50	1200.7	1204.9	+4.3
51	1214.0	1217.5	+3.5
52	1235.0	1241.4	+6.4
53	1254.2	1259.2	+4.9
54	1274.2	1283.2	+9.0
55	1281.4	1292.1	+10.7
56	1338.6	1314.8	-23.7
57	1353.7	1362.5	+8.9
58	1373.8	1383.4	+9.6
59	1411.7	1407.9	-3.7
60	1419.8	1438.9	+19.1
61	1446.1	1459.2	+13.1
62	1456.8	1473.0	+16.3
63	1476.9	1493.2	+16.3
64	1498.5	1525.5	+27.1
65	1534.6	1565.2	+30.6
66	1554.0	1582.9	+29.0
67	1593.3	1619.8	+26.5
68	1634.6	1659.0	+24.4
69	1639.2	1671.2	+32.0
70	1644.9	1685.0	+40.1
71	1663.9	1692.5	+28.6
72	1683.7	1729.9	+46.1
73	1772.7	1804.9	+32.3
74	3177.9	3222.1	+44.2
75	3180.5	3223.9	+43.3
76	3184.3	3228.2	+43.8
77	3185.3	3229.2	+43.8
78	3188.3	3231.4	+43.1
79	3196.6	3239.8	+43.2
80	3205.4	3247.9	+42.5
81	3208.2	3253.2	+44.9
82	3259.7	3304.4	+44.7
83	3574.7	3623.6	+48.9
84	3696.5	3745.8	+49.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-03, 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, 2026-10-03 09:25:41 → 2026-10-03 12:54:23, 12521 s, peak 7.97 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest