pyrene+OCH3 C17H12O

A2_25fe240a5d · SMILES COc1cc2cccc3ccc4cccc1c4c32 · InChIKey LAMMJRISABQFNY-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)

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	69.4	84.4	+15.0
2	102.1	123.4	+21.3
3	134.8	155.0	+20.2
4	181.6	193.6	+12.0
5	196.8	205.9	+9.1
6	232.4	237.6	+5.2
7	246.3	260.9	+14.6
8	273.8	294.9	+21.1
9	321.3	328.2	+7.0
10	339.3	349.9	+10.7
11	378.2	383.7	+5.5
12	423.4	429.6	+6.2
13	440.8	449.5	+8.7
14	445.6	452.3	+6.8
15	500.1	511.8	+11.7
16	507.1	512.6	+5.6
17	528.7	535.3	+6.6
18	531.2	535.5	+4.3
19	564.3	566.5	+2.3
20	583.4	595.9	+12.6
21	621.6	632.4	+10.8
22	643.1	649.6	+6.5
23	663.2	669.1	+5.9
24	692.3	700.6	+8.3
25	730.2	735.4	+5.3
26	736.4	746.6	+10.3
27	779.0	788.5	+9.5
28	787.4	798.0	+10.7
29	802.4	808.7	+6.3
30	826.3	837.3	+11.1
31	845.6	854.4	+8.8
32	846.5	859.1	+12.7
33	863.2	876.1	+12.9
34	898.8	922.4	+23.6
35	918.4	941.1	+22.7
36	937.6	948.1	+10.5
37	964.9	997.1	+32.2
38	972.2	1006.2	+34.0
39	980.7	1013.3	+32.6
40	1016.1	1023.7	+7.6
41	1036.1	1047.3	+11.2
42	1101.4	1110.3	+8.9
43	1119.9	1129.3	+9.4
44	1128.8	1141.7	+12.9
45	1179.4	1153.5	-25.8
46	1185.8	1196.6	+10.8
47	1193.5	1201.8	+8.3
48	1207.3	1208.0	+0.7
49	1213.2	1220.0	+6.8
50	1232.2	1237.7	+5.5
51	1254.1	1252.8	-1.4
52	1258.6	1261.9	+3.3
53	1275.4	1281.4	+6.0
54	1313.4	1309.0	-4.4
55	1354.3	1343.3	-11.0
56	1362.3	1375.7	+13.3
57	1415.8	1398.1	-17.7
58	1429.6	1438.2	+8.5
59	1449.5	1471.0	+21.5
60	1469.6	1478.3	+8.7
61	1475.2	1492.0	+16.9
62	1490.1	1506.4	+16.4
63	1506.0	1529.8	+23.8
64	1518.8	1530.8	+12.0
65	1534.8	1545.8	+10.9
66	1541.5	1571.2	+29.7
67	1549.5	1575.4	+26.0
68	1613.4	1637.6	+24.2
69	1639.5	1679.6	+40.1
70	1649.1	1686.0	+36.9
71	1662.4	1689.9	+27.6
72	1686.5	1733.6	+47.1
73	3028.2	3063.9	+35.7
74	3088.5	3136.8	+48.3
75	3159.1	3202.1	+43.0
76	3175.2	3219.4	+44.3
77	3177.2	3220.9	+43.7
78	3180.1	3223.7	+43.6
79	3185.1	3228.8	+43.7
80	3195.0	3238.3	+43.3
81	3199.0	3242.4	+43.4
82	3203.3	3246.7	+43.3
83	3218.2	3263.3	+45.1
84	3233.2	3277.7	+44.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-10
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| 2 cm⁻¹; wb97x max |Δω| 10 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-hel1-10, 2026-09-21 08:18:14 → 2026-09-21 10:49:09, 9054 s, peak 7.96 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest