dibenz[a,h]anthracene+CH3 C23H16

P3_37aef7945b · SMILES Cc1cc2ccccc2c2cc3ccc4ccccc4c3cc12 · InChIKey ZZTXBERJYQXUJS-UHFFFAOYSA-N

Cheap level done

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

111 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	31.5	35.5	+3.9
2	56.3	82.4	+26.1
3	91.8	108.5	+16.8
4	121.3	128.9	+7.5
5	126.2	136.3	+10.1
6	150.0	154.1	+4.1
7	191.9	202.3	+10.5
8	213.0	216.6	+3.6
9	223.1	219.2	-3.9
10	256.6	261.2	+4.6
11	282.5	284.9	+2.4
12	309.3	317.4	+8.1
13	335.2	344.4	+9.2
14	341.4	347.7	+6.3
15	403.0	415.2	+12.2
16	417.6	421.1	+3.4
17	440.1	450.0	+9.9
18	448.6	453.5	+4.9
19	463.9	476.0	+12.1
20	483.1	487.3	+4.2
21	494.2	499.1	+5.0
22	535.5	542.3	+6.9
23	540.0	543.0	+2.9
24	543.5	553.1	+9.6
25	560.3	571.2	+10.9
26	572.9	577.9	+5.0
27	595.0	605.7	+10.6
28	641.3	644.4	+3.1
29	657.9	662.5	+4.6
30	673.5	679.6	+6.2
31	690.6	703.3	+12.6
32	733.9	743.4	+9.4
33	738.3	747.9	+9.6
34	753.6	760.1	+6.5
35	757.3	768.3	+11.0
36	762.3	773.0	+10.7
37	774.6	783.0	+8.4
38	792.9	806.1	+13.2
39	798.5	815.5	+17.1
40	823.2	836.3	+13.2
41	863.2	885.8	+22.5
42	879.4	892.4	+13.0
43	880.8	900.0	+19.2
44	883.7	903.4	+19.6
45	895.1	905.2	+10.1
46	896.0	916.4	+20.4
47	906.0	925.9	+19.9
48	935.9	946.3	+10.3
49	942.9	977.3	+34.4
50	944.7	978.8	+34.2
51	972.1	1003.9	+31.8
52	981.0	1011.9	+31.0
53	984.5	1015.6	+31.1
54	1025.0	1029.6	+4.6
55	1043.5	1049.2	+5.7
56	1071.8	1083.4	+11.6
57	1075.1	1084.1	+9.0
58	1079.4	1085.3	+5.9
59	1098.6	1107.6	+9.0
60	1135.1	1143.5	+8.5
61	1145.6	1149.2	+3.6
62	1185.3	1174.1	-11.2
63	1197.6	1192.4	-5.2
64	1198.1	1198.0	-0.1
65	1224.3	1213.2	-11.2
66	1237.3	1241.2	+4.0
67	1252.3	1259.7	+7.4
68	1256.1	1262.0	+6.0
69	1266.5	1270.7	+4.2
70	1306.0	1317.4	+11.4
71	1328.5	1326.5	-2.0
72	1330.7	1337.6	+6.9
73	1341.7	1352.7	+11.0
74	1364.9	1359.6	-5.3
75	1382.3	1369.3	-13.1
76	1390.2	1381.4	-8.8
77	1407.7	1417.7	+10.0
78	1443.0	1450.4	+7.4
79	1445.6	1465.7	+20.0
80	1472.9	1488.0	+15.1
81	1480.7	1497.9	+17.3
82	1485.2	1503.3	+18.1
83	1496.2	1513.7	+17.5
84	1509.0	1515.1	+6.1
85	1513.5	1526.6	+13.0
86	1531.5	1540.0	+8.5
87	1551.4	1573.6	+22.2
88	1555.7	1583.6	+27.9
89	1608.5	1638.9	+30.4
90	1615.9	1649.1	+33.3
91	1653.6	1685.8	+32.2
92	1664.8	1697.3	+32.5
93	1672.4	1712.4	+40.0
94	1674.6	1721.0	+46.3
95	1679.7	1723.5	+43.8
96	3037.2	3074.3	+37.2
97	3086.7	3138.3	+51.6
98	3128.4	3175.9	+47.6
99	3171.4	3216.9	+45.5
100	3175.1	3219.5	+44.4
101	3178.4	3221.7	+43.4
102	3178.5	3222.2	+43.7
103	3188.3	3231.7	+43.4
104	3188.7	3232.1	+43.4
105	3194.8	3238.9	+44.1
106	3198.5	3243.3	+44.7
107	3203.9	3247.5	+43.5
108	3206.2	3249.9	+43.7
109	3213.7	3257.7	+44.0
110	3219.3	3265.9	+46.6
111	3237.1	3284.4	+47.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-16, 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, 2026-10-15 19:25:33 → 2026-10-16 02:45:41, 26407 s, peak 11.85 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest