dibenz[a,h]anthracene+OCH3 C23H16O

P3_234de46f33 · SMILES COc1ccc2ccc3cc4c(ccc5ccccc54)cc3c2c1 · InChIKey CYOPVEAMBYUEBR-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	26.5	45.7	+19.3
2	48.4	58.3	+10.0
3	80.5	93.6	+13.2
4	99.6	109.0	+9.4
5	115.7	122.8	+7.1
6	122.4	140.8	+18.4
7	166.3	174.1	+7.7
8	177.2	184.3	+7.1
9	192.3	204.5	+12.2
10	241.6	252.0	+10.4
11	247.4	258.7	+11.3
12	272.3	285.6	+13.4
13	321.8	333.0	+11.2
14	338.0	342.5	+4.5
15	345.4	352.1	+6.6
16	389.2	398.9	+9.8
17	409.7	419.4	+9.6
18	417.1	423.3	+6.2
19	441.2	448.0	+6.8
20	450.4	456.3	+5.9
21	478.9	482.6	+3.8
22	493.0	499.6	+6.6
23	509.6	508.6	-1.0
24	536.7	543.9	+7.2
25	538.9	545.2	+6.4
26	541.8	550.2	+8.4
27	559.7	563.3	+3.6
28	579.0	589.3	+10.3
29	612.7	626.3	+13.7
30	652.9	656.0	+3.0
31	665.5	668.1	+2.6
32	680.5	693.6	+13.2
33	704.6	710.2	+5.6
34	718.7	731.7	+13.0
35	743.8	749.8	+6.0
36	758.0	768.1	+10.1
37	773.6	776.0	+2.5
38	776.4	782.7	+6.3
39	780.2	790.5	+10.3
40	792.1	804.3	+12.2
41	809.1	821.3	+12.2
42	821.6	837.1	+15.5
43	845.2	855.0	+9.8
44	846.9	862.6	+15.7
45	851.5	867.0	+15.5
46	880.1	897.3	+17.1
47	885.2	902.4	+17.3
48	891.6	908.8	+17.1
49	897.5	914.5	+17.0
50	904.6	919.1	+14.5
51	943.8	972.8	+29.0
52	955.3	980.2	+24.9
53	970.2	997.4	+27.1
54	972.0	1004.4	+32.4
55	984.2	1006.3	+22.2
56	985.7	1015.7	+30.0
57	1055.1	1059.9	+4.8
58	1072.2	1081.3	+9.1
59	1079.4	1097.5	+18.0
60	1133.4	1142.3	+8.9
61	1141.5	1145.1	+3.6
62	1180.8	1159.9	-20.8
63	1184.6	1181.8	-2.8
64	1185.0	1187.8	+2.8
65	1197.1	1199.2	+2.0
66	1215.9	1206.8	-9.1
67	1224.1	1224.7	+0.6
68	1234.8	1247.7	+12.8
69	1249.3	1253.1	+3.8
70	1252.7	1254.0	+1.3
71	1256.8	1266.1	+9.3
72	1281.3	1292.2	+11.0
73	1299.6	1308.3	+8.7
74	1320.5	1322.0	+1.5
75	1326.6	1323.1	-3.4
76	1335.4	1339.9	+4.5
77	1372.7	1361.4	-11.3
78	1387.5	1373.6	-13.9
79	1393.1	1395.4	+2.3
80	1420.2	1430.2	+10.0
81	1447.5	1461.9	+14.4
82	1468.3	1482.4	+14.1
83	1480.0	1494.6	+14.6
84	1481.5	1499.0	+17.5
85	1497.7	1510.0	+12.4
86	1502.8	1515.3	+12.5
87	1515.1	1530.6	+15.6
88	1520.5	1535.5	+15.1
89	1534.9	1543.1	+8.2
90	1555.0	1576.8	+21.8
91	1568.6	1595.6	+27.1
92	1601.8	1631.1	+29.3
93	1611.7	1645.4	+33.8
94	1652.7	1683.9	+31.2
95	1668.4	1700.8	+32.4
96	1669.8	1714.9	+45.1
97	1675.1	1716.9	+41.8
98	1680.1	1722.5	+42.5
99	3024.3	3060.4	+36.1
100	3083.6	3131.7	+48.1
101	3157.5	3200.8	+43.3
102	3174.3	3219.0	+44.7
103	3175.9	3220.1	+44.2
104	3178.5	3221.6	+43.1
105	3184.0	3227.2	+43.1
106	3188.1	3231.7	+43.7
107	3192.4	3236.8	+44.4
108	3194.2	3238.3	+44.1
109	3196.8	3242.0	+45.1
110	3198.7	3246.2	+47.5
111	3206.2	3249.7	+43.5
112	3218.6	3261.7	+43.1
113	3220.7	3268.2	+47.5
114	3247.4	3295.4	+48.0

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): aza four-rings and five-ring systems (layer P3)
Run: ubuntu-32gb-hel1-2, 2026-10-10 22:29:53 → 2026-10-11 06:46:15, 29782 s, peak 12.44 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest