pyrene+vinyl C18H12

A2_20747fd501 · SMILES C=Cc1ccc2ccc3cccc4ccc1c2c34 · InChIKey WPMHMYHJGDAHKX-UHFFFAOYSA-N

Cheap level done imaginary mode confirmedanalytic 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	-109.7	-100.4	+9.2
2	61.1	64.3	+3.2
3	108.1	117.4	+9.3
4	184.2	194.4	+10.2
5	204.1	209.8	+5.7
6	216.3	214.6	-1.7
7	262.7	274.8	+12.1
8	297.6	301.0	+3.4
9	342.9	344.9	+2.0
10	378.8	385.4	+6.6
11	416.6	428.3	+11.7
12	426.9	429.3	+2.5
13	486.4	491.9	+5.5
14	491.1	500.2	+9.1
15	499.6	502.2	+2.6
16	518.2	527.3	+9.0
17	523.7	530.6	+6.9
18	545.7	548.0	+2.3
19	567.3	571.5	+4.2
20	572.5	584.1	+11.5
21	622.6	626.3	+3.7
22	681.3	690.0	+8.7
23	704.0	708.4	+4.4
24	704.7	712.8	+8.1
25	708.1	716.5	+8.3
26	747.1	752.2	+5.1
27	774.9	780.6	+5.8
28	775.3	787.0	+11.7
29	808.9	819.3	+10.4
30	834.0	843.5	+9.5
31	840.6	855.2	+14.6
32	846.5	862.2	+15.6
33	863.3	878.8	+15.4
34	884.2	892.5	+8.3
35	907.3	933.2	+25.9
36	917.4	949.1	+31.7
37	947.9	978.8	+30.9
38	959.9	991.5	+31.5
39	968.6	1002.1	+33.5
40	980.1	1003.0	+22.9
41	994.6	1012.6	+18.0
42	1015.3	1033.3	+18.0
43	1060.9	1059.8	-1.1
44	1074.7	1084.4	+9.8
45	1124.1	1130.3	+6.2
46	1135.5	1143.1	+7.6
47	1181.2	1152.8	-28.4
48	1199.0	1193.2	-5.7
49	1213.8	1215.5	+1.7
50	1225.5	1229.1	+3.6
51	1248.6	1249.7	+1.1
52	1270.8	1279.0	+8.2
53	1277.8	1288.2	+10.4
54	1279.8	1290.6	+10.8
55	1341.4	1310.4	-31.1
56	1361.5	1373.1	+11.6
57	1386.5	1386.3	-0.2
58	1401.3	1395.2	-6.2
59	1421.6	1437.2	+15.7
60	1445.6	1461.6	+15.9
61	1458.5	1469.6	+11.1
62	1475.2	1483.7	+8.4
63	1486.9	1498.6	+11.6
64	1504.1	1528.7	+24.6
65	1535.5	1565.9	+30.4
66	1555.9	1583.9	+28.0
67	1596.7	1621.5	+24.8
68	1636.7	1671.9	+35.2
69	1645.8	1685.8	+40.0
70	1664.3	1694.0	+29.6
71	1681.1	1727.7	+46.6
72	1700.8	1734.3	+33.5
73	3172.9	3211.9	+39.0
74	3176.6	3220.9	+44.3
75	3178.9	3222.4	+43.4
76	3181.1	3225.0	+43.9
77	3183.1	3226.7	+43.6
78	3186.8	3230.4	+43.5
79	3196.6	3239.9	+43.3
80	3197.3	3244.6	+47.3
81	3204.6	3247.4	+42.8
82	3212.9	3258.1	+45.3
83	3231.8	3279.3	+47.5
84	3251.2	3296.1	+44.9

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| 1 cm⁻¹; wb97x max |Δω| 13 cm⁻¹.

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-hel1-10, 2026-09-21 01:54:21 → 2026-09-21 04:19:06, 8684 s, peak 7.88 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 1, ωB97X 1
Source files: corpus factory · manifest