pyrene+COOH C17H10O2

A2_224abc958a · SMILES O=C(O)c1ccc2ccc3cccc4ccc1c2c34 · InChIKey HYISVWRHTUCNCS-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

81 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	34.1	74.0	+39.9
2	62.0	85.2	+23.2
3	107.6	114.2	+6.6
4	180.5	194.0	+13.5
5	194.9	203.1	+8.2
6	218.9	222.5	+3.6
7	268.0	276.1	+8.1
8	283.4	294.1	+10.7
9	317.6	321.9	+4.2
10	341.1	349.8	+8.7
11	409.5	424.2	+14.8
12	422.2	425.5	+3.3
13	461.3	468.3	+7.0
14	489.9	493.6	+3.7
15	496.6	508.1	+11.5
16	517.5	525.6	+8.1
17	521.1	528.7	+7.5
18	552.5	559.5	+7.0
19	565.4	571.0	+5.6
20	571.3	592.1	+20.9
21	593.6	599.8	+6.2
22	622.4	630.2	+7.8
23	631.8	665.8	+34.1
24	696.4	709.0	+12.6
25	706.3	711.6	+5.3
26	710.8	718.8	+8.0
27	728.5	743.4	+14.9
28	764.3	776.9	+12.6
29	779.0	786.6	+7.6
30	781.1	792.0	+10.9
31	821.9	834.0	+12.1
32	835.4	845.1	+9.7
33	840.8	852.4	+11.6
34	860.4	875.0	+14.6
35	872.2	880.7	+8.6
36	875.1	888.6	+13.5
37	916.2	943.6	+27.4
38	969.5	994.7	+25.3
39	974.7	1001.4	+26.7
40	983.9	1002.4	+18.5
41	994.4	1016.7	+22.3
42	1006.4	1037.5	+31.1
43	1052.6	1063.2	+10.6
44	1115.4	1125.6	+10.1
45	1136.8	1144.6	+7.8
46	1165.5	1151.4	-14.1
47	1181.1	1183.1	+2.0
48	1201.0	1205.0	+4.1
49	1207.6	1216.6	+9.0
50	1215.0	1228.9	+13.9
51	1236.6	1245.7	+9.1
52	1255.3	1258.9	+3.7
53	1275.3	1283.7	+8.4
54	1281.3	1291.2	+10.0
55	1351.8	1321.4	-30.5
56	1358.6	1369.1	+10.5
57	1383.3	1389.7	+6.5
58	1414.7	1414.4	-0.3
59	1419.1	1438.1	+19.0
60	1446.8	1458.2	+11.4
61	1456.7	1472.8	+16.1
62	1477.4	1492.0	+14.6
63	1499.4	1526.1	+26.7
64	1533.1	1562.8	+29.8
65	1554.6	1582.1	+27.5
66	1593.4	1619.3	+26.0
67	1634.8	1670.5	+35.7
68	1646.4	1684.7	+38.3
69	1663.6	1691.8	+28.3
70	1682.4	1728.6	+46.2
71	1797.3	1832.5	+35.3
72	3179.5	3223.5	+44.0
73	3181.2	3224.3	+43.2
74	3184.4	3228.0	+43.6
75	3189.1	3232.3	+43.2
76	3190.7	3234.0	+43.2
77	3197.8	3241.0	+43.2
78	3208.4	3251.1	+42.7
79	3245.8	3289.2	+43.4
80	3274.2	3320.1	+45.9
81	3701.8	3742.0	+40.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-12
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-12, 2026-09-21 07:25:06 → 2026-09-21 09:53:04, 8878 s, peak 7.91 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest