acenaphthylene+Cl C12H7Cl

A2_517852b0ae · SMILES Clc1cc2c3c(cccc3c1)C=C2 · InChIKey DAGATIMEWIKWMN-UHFFFAOYSA-N

Cheap level done

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

54 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	100.5	115.5	+15.0
2	194.1	207.6	+13.5
3	217.4	225.1	+7.7
4	232.4	239.8	+7.4
5	272.0	283.2	+11.3
6	351.8	354.6	+2.8
7	381.8	396.9	+15.0
8	448.7	453.6	+4.9
9	476.6	482.4	+5.8
10	499.8	511.7	+11.9
11	553.2	557.8	+4.6
12	597.2	602.5	+5.3
13	597.9	613.8	+15.9
14	618.6	626.3	+7.6
15	680.0	688.9	+8.8
16	699.9	704.2	+4.4
17	744.0	752.8	+8.8
18	748.1	760.7	+12.6
19	782.5	796.2	+13.8
20	838.7	850.5	+11.8
21	847.3	853.9	+6.6
22	880.6	901.0	+20.4
23	896.4	909.9	+13.5
24	903.0	933.3	+30.3
25	922.9	952.1	+29.2
26	936.3	975.7	+39.4
27	974.9	1007.1	+32.2
28	1045.0	1053.0	+8.0
29	1053.9	1064.1	+10.2
30	1082.9	1092.6	+9.6
31	1118.8	1126.4	+7.6
32	1121.2	1134.6	+13.4
33	1200.6	1188.5	-12.1
34	1233.6	1232.0	-1.6
35	1242.0	1239.2	-2.8
36	1277.8	1288.6	+10.8
37	1346.9	1343.1	-3.8
38	1384.0	1402.6	+18.6
39	1411.2	1420.9	+9.6
40	1442.7	1449.2	+6.5
41	1469.9	1475.5	+5.5
42	1499.5	1522.9	+23.4
43	1518.8	1550.5	+31.7
44	1561.8	1587.5	+25.8
45	1646.5	1680.3	+33.8
46	1661.7	1699.1	+37.4
47	1672.2	1714.6	+42.3
48	3183.5	3226.6	+43.1
49	3193.5	3236.4	+42.9
50	3206.2	3249.1	+42.8
51	3215.8	3258.6	+42.8
52	3217.2	3259.2	+41.9
53	3229.3	3271.1	+41.8
54	3248.4	3290.5	+42.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-11, 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, 2026-10-11 02:27:45 → 2026-10-11 03:26:24, 3519 s, peak 3.74 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest