acenaphthylene+CN C13H7N

A2_8aee63833a · SMILES N#Cc1ccc2cccc3c2c1C=C3 · InChIKey UFVXIFUHOCIVSI-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	82.2	96.6	+14.4
2	124.8	143.3	+18.6
3	193.5	200.6	+7.1
4	228.7	235.2	+6.6
5	238.1	255.8	+17.7
6	374.1	384.1	+10.0
7	379.9	390.0	+10.1
8	422.5	437.1	+14.6
9	442.3	455.8	+13.5
10	472.0	475.7	+3.7
11	535.2	539.7	+4.5
12	555.1	569.6	+14.5
13	604.5	613.1	+8.6
14	607.4	618.3	+10.9
15	621.8	627.0	+5.1
16	637.3	644.1	+6.9
17	677.6	685.1	+7.5
18	718.7	726.3	+7.6
19	722.7	729.9	+7.2
20	752.6	765.4	+12.7
21	778.0	789.9	+11.9
22	835.1	850.0	+14.9
23	860.4	872.1	+11.8
24	869.4	876.6	+7.3
25	926.1	948.5	+22.4
26	938.9	973.5	+34.6
27	962.0	975.0	+13.0
28	969.4	993.4	+24.0
29	980.6	1012.8	+32.2
30	1031.5	1046.4	+14.9
31	1056.6	1062.8	+6.2
32	1116.4	1121.6	+5.2
33	1131.5	1140.3	+8.8
34	1192.2	1177.5	-14.7
35	1212.7	1217.8	+5.0
36	1224.9	1231.4	+6.4
37	1257.7	1263.2	+5.5
38	1269.8	1279.4	+9.7
39	1348.7	1346.1	-2.6
40	1373.7	1394.1	+20.3
41	1433.6	1432.7	-0.9
42	1463.3	1473.6	+10.4
43	1473.8	1478.1	+4.3
44	1488.0	1519.8	+31.8
45	1531.6	1557.2	+25.6
46	1557.5	1581.3	+23.9
47	1637.0	1676.2	+39.2
48	1667.8	1702.3	+34.6
49	1673.1	1713.6	+40.5
50	2343.4	2383.8	+40.5
51	3185.5	3228.2	+42.7
52	3194.6	3237.4	+42.8
53	3196.9	3239.4	+42.5
54	3208.1	3250.6	+42.5
55	3218.3	3260.2	+41.9
56	3236.1	3277.2	+41.1
57	3257.2	3298.4	+41.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-13, 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, 2026-10-13 17:23:56 → 2026-10-13 21:26:03, 14525 s, peak 4.02 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest