picene+OCH3 C23H16O

P3_0590e0136f · SMILES COc1cccc2c1ccc1c2ccc2c3ccccc3ccc21 · InChIKey XJNAQXQPRUVVTH-UHFFFAOYSA-N

Cheap level done

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

114 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	31.3	44.5	+13.3
2	41.3	54.1	+12.9
3	66.8	81.4	+14.6
4	100.5	111.7	+11.2
5	112.9	124.1	+11.2
6	116.2	124.7	+8.6
7	167.8	181.0	+13.2
8	202.4	209.5	+7.1
9	203.8	215.4	+11.6
10	233.2	243.0	+9.8
11	251.3	255.9	+4.7
12	256.9	261.0	+4.1
13	291.0	297.3	+6.4
14	311.3	317.7	+6.5
15	323.6	334.4	+10.9
16	365.1	367.2	+2.1
17	401.9	414.6	+12.7
18	453.5	460.2	+6.7
19	456.1	464.0	+7.9
20	476.6	480.8	+4.1
21	501.3	508.6	+7.4
22	512.0	516.5	+4.5
23	526.6	534.2	+7.5
24	531.6	535.3	+3.7
25	535.0	540.4	+5.4
26	552.0	561.4	+9.4
27	556.2	564.8	+8.5
28	585.2	598.9	+13.7
29	595.9	601.2	+5.4
30	625.2	638.1	+13.0
31	639.1	644.4	+5.3
32	666.7	679.2	+12.5
33	674.2	680.9	+6.7
34	716.6	729.8	+13.2
35	725.4	733.1	+7.7
36	742.9	754.5	+11.6
37	763.6	775.0	+11.4
38	779.4	792.5	+13.2
39	798.6	805.8	+7.3
40	813.3	828.6	+15.3
41	822.3	835.8	+13.4
42	835.5	850.7	+15.2
43	841.7	853.5	+11.8
44	843.6	863.4	+19.7
45	862.0	878.8	+16.8
46	871.0	887.5	+16.5
47	878.1	893.1	+15.0
48	884.1	895.9	+11.8
49	906.1	915.8	+9.7
50	925.4	963.1	+37.7
51	942.7	968.8	+26.1
52	951.5	975.2	+23.8
53	957.2	984.7	+27.5
54	958.3	989.6	+31.2
55	970.6	1004.9	+34.3
56	984.3	1015.6	+31.3
57	1065.3	1074.2	+8.9
58	1078.7	1089.3	+10.5
59	1102.9	1112.7	+9.8
60	1115.1	1120.2	+5.1
61	1165.7	1157.2	-8.5
62	1179.5	1176.7	-2.8
63	1185.8	1188.8	+3.0
64	1192.1	1190.8	-1.4
65	1199.4	1203.0	+3.7
66	1211.3	1208.7	-2.7
67	1228.1	1225.1	-3.0
68	1230.8	1235.7	+5.0
69	1236.8	1242.0	+5.2
70	1259.3	1250.4	-8.9
71	1270.9	1281.7	+10.8
72	1277.6	1289.2	+11.6
73	1297.4	1304.5	+7.1
74	1299.5	1309.8	+10.3
75	1308.8	1320.3	+11.6
76	1354.7	1359.3	+4.6
77	1375.8	1380.1	+4.4
78	1393.0	1398.8	+5.8
79	1401.0	1403.2	+2.2
80	1419.9	1434.6	+14.7
81	1434.0	1448.4	+14.4
82	1459.4	1468.3	+8.8
83	1475.3	1485.3	+9.9
84	1483.9	1493.5	+9.6
85	1493.5	1501.0	+7.5
86	1512.2	1523.3	+11.1
87	1520.1	1528.6	+8.5
88	1527.1	1539.7	+12.5
89	1536.0	1551.1	+15.1
90	1559.6	1586.1	+26.5
91	1572.0	1596.1	+24.1
92	1583.8	1615.2	+31.4
93	1625.1	1658.8	+33.7
94	1643.7	1672.6	+28.9
95	1657.7	1686.3	+28.6
96	1667.3	1700.4	+33.1
97	1669.5	1716.7	+47.3
98	1676.8	1722.5	+45.7
99	3026.8	3063.3	+36.5
100	3086.8	3135.1	+48.3
101	3158.3	3201.4	+43.1
102	3177.2	3221.2	+44.0
103	3182.1	3225.6	+43.5
104	3188.8	3232.1	+43.3
105	3189.7	3233.1	+43.4
106	3203.5	3247.5	+44.0
107	3208.1	3253.0	+44.9
108	3214.8	3259.9	+45.1
109	3217.5	3262.4	+45.0
110	3229.1	3274.2	+45.1
111	3231.1	3275.9	+44.8
112	3231.9	3276.9	+45.0
113	3238.6	3285.3	+46.8
114	3244.5	3292.8	+48.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-14, 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): aza four-rings and five-ring systems (layer P3)
Run: ubuntu-32gb-hel1-2, 2026-10-14 09:07:12 → 2026-10-14 17:35:29, 30497 s, peak 12.39 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest