acenaphthylene+OH C12H8O

A2_abff7c9519 · SMILES Oc1ccc2c3c(cccc13)C=C2 · InChIKey HVCHCXNVRJNHNX-UHFFFAOYSA-N

Cheap level done

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

57 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	124.9	139.0	+14.1
2	167.9	174.9	+7.0
3	219.2	226.5	+7.3
4	287.3	306.0	+18.7
5	301.1	315.3	+14.2
6	310.3	368.7	+58.4
7	442.6	445.0	+2.4
8	443.4	454.8	+11.4
9	465.9	473.4	+7.5
10	477.1	480.8	+3.7
11	511.9	516.9	+5.0
12	574.4	580.0	+5.6
13	589.4	601.8	+12.4
14	642.7	648.3	+5.6
15	643.8	649.6	+5.7
16	685.7	690.5	+4.8
17	689.2	700.2	+11.0
18	738.0	749.4	+11.4
19	767.7	780.7	+13.0
20	788.2	792.0	+3.8
21	827.1	840.5	+13.4
22	844.1	850.7	+6.6
23	850.5	861.9	+11.4
24	904.8	930.0	+25.2
25	917.2	953.0	+35.8
26	950.6	977.6	+27.0
27	960.9	977.8	+16.9
28	967.9	989.9	+22.0
29	1043.0	1051.8	+8.7
30	1071.5	1079.2	+7.8
31	1112.3	1115.0	+2.7
32	1137.6	1149.3	+11.7
33	1185.8	1184.3	-1.6
34	1210.1	1213.0	+3.0
35	1225.6	1232.2	+6.6
36	1247.3	1264.6	+17.3
37	1276.6	1275.5	-1.1
38	1311.3	1308.3	-3.0
39	1363.5	1373.3	+9.8
40	1403.3	1418.5	+15.3
41	1444.6	1447.6	+2.9
42	1459.3	1467.7	+8.4
43	1482.3	1490.8	+8.5
44	1508.2	1530.8	+22.6
45	1541.8	1572.5	+30.7
46	1554.8	1578.6	+23.9
47	1645.8	1679.9	+34.1
48	1662.4	1695.2	+32.7
49	1683.0	1722.0	+39.0
50	3155.7	3202.4	+46.7
51	3185.8	3229.0	+43.2
52	3188.5	3231.4	+42.9
53	3203.2	3246.1	+42.9
54	3215.6	3258.6	+43.0
55	3224.6	3266.6	+42.0
56	3244.6	3287.0	+42.4
57	3762.6	3800.6	+38.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-15, Asus18
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: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: Asus18, 2026-10-15 05:18:16 → 2026-10-15 08:59:05, 13244 s, peak 3.78 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest