pyrene+OCH3+ C17H12O

P3c_25fe240a5d · SMILES COc1cc2cccc3ccc4cccc1c4c32 · InChIKey LAMMJRISABQFNY-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	71.0	84.2	+13.2
2	108.2	123.2	+15.0
3	132.7	147.3	+14.6
4	178.3	190.9	+12.6
5	191.8	200.5	+8.7
6	210.4	227.6	+17.3
7	233.4	246.8	+13.4
8	260.3	270.3	+10.0
9	312.4	320.9	+8.5
10	319.9	325.0	+5.1
11	374.5	378.1	+3.6
12	422.0	425.8	+3.8
13	433.0	438.1	+5.1
14	436.9	442.1	+5.2
15	473.9	482.4	+8.5
16	502.4	506.8	+4.4
17	522.9	524.6	+1.7
18	524.5	527.3	+2.8
19	547.3	551.6	+4.4
20	556.5	558.6	+2.1
21	617.3	629.3	+12.1
22	639.1	643.4	+4.3
23	669.9	674.2	+4.4
24	689.0	695.1	+6.1
25	708.9	711.9	+3.1
26	723.0	726.4	+3.4
27	765.2	769.5	+4.3
28	798.6	805.2	+6.6
29	800.2	806.0	+5.9
30	824.9	831.2	+6.3
31	843.1	847.4	+4.3
32	862.2	872.1	+9.9
33	880.0	888.5	+8.5
34	933.2	942.6	+9.4
35	943.2	955.2	+12.0
36	963.2	981.0	+17.8
37	991.6	1011.5	+19.9
38	1003.1	1016.0	+12.9
39	1006.2	1027.8	+21.6
40	1012.8	1036.3	+23.5
41	1021.1	1040.2	+19.1
42	1103.8	1109.3	+5.4
43	1122.0	1131.3	+9.3
44	1130.5	1136.6	+6.1
45	1174.9	1173.5	-1.4
46	1180.6	1185.1	+4.5
47	1190.7	1191.9	+1.2
48	1211.5	1210.3	-1.2
49	1220.5	1223.1	+2.6
50	1228.6	1226.8	-1.8
51	1239.5	1234.7	-4.8
52	1263.5	1264.3	+0.8
53	1268.2	1268.9	+0.7
54	1334.2	1317.5	-16.7
55	1380.6	1361.6	-19.0
56	1389.9	1376.5	-13.4
57	1396.2	1400.5	+4.3
58	1415.3	1426.5	+11.3
59	1450.0	1445.0	-5.0
60	1472.1	1476.4	+4.3
61	1476.1	1483.2	+7.1
62	1480.4	1490.8	+10.4
63	1502.2	1515.6	+13.4
64	1520.9	1529.1	+8.2
65	1523.6	1534.6	+11.0
66	1532.5	1550.9	+18.4
67	1540.9	1560.8	+19.9
68	1575.8	1590.0	+14.2
69	1597.6	1611.9	+14.3
70	1598.7	1621.7	+23.0
71	1615.2	1645.8	+30.6
72	1667.4	1711.4	+44.0
73	3067.5	3100.9	+33.4
74	3146.9	3192.0	+45.1
75	3201.9	3243.3	+41.4
76	3205.5	3246.7	+41.2
77	3207.9	3248.5	+40.5
78	3208.2	3248.6	+40.4
79	3211.2	3252.0	+40.8
80	3219.8	3260.6	+40.8
81	3227.5	3267.8	+40.3
82	3231.8	3271.8	+39.9
83	3237.1	3279.3	+42.2
84	3242.3	3283.2	+40.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-11, 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: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-11 12:56:21 → 2026-10-11 18:45:56, 20975 s, peak 7.55 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest