dibenz[a,h]anthracene+CHO C23H14O

P3_001a50e28e · SMILES O=Cc1ccc2c(ccc3cc4c(ccc5ccccc54)cc32)c1 · InChIKey ZMUQNLJGDSMEOK-UHFFFAOYSA-N

Cheap level done

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

108 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	25.4	31.1	+5.7
2	45.7	72.0	+26.4
3	78.9	97.8	+18.9
4	98.8	108.6	+9.8
5	124.0	136.6	+12.6
6	142.2	160.7	+18.5
7	176.0	183.9	+7.9
8	185.3	198.8	+13.5
9	197.1	201.2	+4.1
10	200.3	202.3	+2.0
11	262.9	269.6	+6.8
12	297.8	304.9	+7.1
13	352.0	352.4	+0.4
14	354.5	364.2	+9.7
15	384.5	389.5	+5.0
16	395.9	408.7	+12.8
17	437.1	447.9	+10.8
18	444.6	454.6	+10.0
19	455.2	458.8	+3.6
20	458.7	463.6	+4.9
21	513.7	513.1	-0.6
22	528.5	533.4	+4.9
23	531.9	534.3	+2.3
24	542.5	545.7	+3.1
25	548.0	559.5	+11.5
26	564.9	573.2	+8.3
27	567.0	574.1	+7.2
28	596.8	610.2	+13.4
29	644.8	648.3	+3.5
30	677.4	682.3	+4.9
31	679.6	691.8	+12.1
32	721.4	728.0	+6.6
33	722.6	736.2	+13.6
34	747.8	753.5	+5.7
35	758.7	766.2	+7.6
36	759.9	769.5	+9.6
37	776.0	783.2	+7.3
38	784.6	797.9	+13.3
39	796.9	812.1	+15.2
40	817.7	829.6	+11.9
41	827.5	839.3	+11.9
42	836.7	853.4	+16.7
43	866.9	876.6	+9.7
44	881.2	902.2	+21.0
45	885.1	903.2	+18.0
46	893.5	908.6	+15.2
47	898.9	918.8	+19.8
48	938.5	953.5	+14.9
49	942.6	964.0	+21.3
50	945.9	978.3	+32.4
51	953.6	983.1	+29.5
52	974.0	999.6	+25.6
53	980.8	1006.1	+25.3
54	986.9	1012.5	+25.7
55	987.6	1017.5	+29.9
56	1032.3	1050.6	+18.3
57	1046.0	1053.0	+7.0
58	1073.1	1083.7	+10.6
59	1135.8	1142.7	+6.9
60	1142.3	1151.7	+9.4
61	1184.0	1161.6	-22.4
62	1188.3	1195.7	+7.4
63	1192.3	1197.8	+5.6
64	1198.6	1199.3	+0.7
65	1219.7	1208.1	-11.7
66	1240.0	1250.6	+10.6
67	1247.5	1253.7	+6.1
68	1253.8	1255.6	+1.8
69	1272.8	1279.7	+6.9
70	1298.7	1309.2	+10.5
71	1320.6	1322.3	+1.7
72	1330.6	1335.0	+4.4
73	1331.2	1336.6	+5.4
74	1371.6	1361.6	-10.0
75	1389.1	1371.3	-17.8
76	1397.0	1388.2	-8.8
77	1411.2	1421.0	+9.8
78	1425.4	1438.8	+13.4
79	1452.1	1460.3	+8.2
80	1469.8	1482.2	+12.4
81	1478.6	1499.0	+20.4
82	1481.2	1501.1	+19.9
83	1505.8	1519.5	+13.7
84	1509.8	1533.9	+24.1
85	1548.8	1573.5	+24.7
86	1556.2	1582.5	+26.3
87	1606.4	1637.8	+31.4
88	1613.0	1645.3	+32.2
89	1645.4	1678.6	+33.2
90	1659.9	1695.5	+35.6
91	1670.1	1711.9	+41.8
92	1671.7	1718.4	+46.7
93	1676.5	1724.4	+47.8
94	1797.3	1831.1	+33.8
95	2906.3	2956.9	+50.7
96	3177.2	3221.3	+44.1
97	3179.4	3223.2	+43.7
98	3180.5	3223.5	+43.0
99	3181.1	3225.1	+44.0
100	3190.3	3233.5	+43.2
101	3197.1	3240.9	+43.8
102	3198.8	3243.4	+44.6
103	3199.8	3243.6	+43.8
104	3200.9	3245.7	+44.8
105	3205.6	3249.7	+44.1
106	3208.7	3252.5	+43.9
107	3221.6	3266.8	+45.2
108	3225.2	3269.1	+43.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-08, 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, 2026-10-08 00:58:00 → 2026-10-08 08:33:09, 27308 s, peak 11.8 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest