naphthalene+OH+CN C11H7NO

B_6a9a26d089 · SMILES N#Cc1ccc2cccc(O)c2c1 · InChIKey WBONGMFKXUSKAI-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	60.9	90.9	+30.1
2	124.6	146.9	+22.3
3	130.9	160.0	+29.1
4	185.2	208.8	+23.6
5	211.6	273.5	+61.9
6	276.7	289.8	+13.0
7	306.1	331.5	+25.4
8	387.8	391.0	+3.2
9	422.3	434.6	+12.3
10	450.6	468.1	+17.5
11	464.2	473.7	+9.5
12	531.8	537.5	+5.6
13	541.2	546.1	+5.0
14	556.9	572.0	+15.1
15	577.8	589.5	+11.7
16	583.4	598.2	+14.8
17	676.4	691.1	+14.7
18	686.8	694.2	+7.4
19	735.9	742.7	+6.9
20	755.1	766.8	+11.6
21	792.4	806.5	+14.2
22	851.0	869.0	+18.0
23	871.4	883.0	+11.5
24	876.9	901.0	+24.1
25	897.6	920.1	+22.5
26	928.5	937.9	+9.4
27	973.5	1002.6	+29.2
28	981.6	1012.2	+30.6
29	1067.4	1076.2	+8.7
30	1110.2	1116.8	+6.6
31	1184.3	1169.9	-14.3
32	1189.4	1190.0	+0.6
33	1212.4	1221.6	+9.2
34	1226.5	1243.6	+17.0
35	1258.1	1255.9	-2.2
36	1307.3	1307.5	+0.1
37	1325.6	1331.3	+5.7
38	1387.4	1394.7	+7.3
39	1417.2	1423.6	+6.4
40	1441.1	1440.5	-0.6
41	1489.2	1507.6	+18.4
42	1508.4	1524.3	+15.9
43	1558.8	1586.3	+27.5
44	1625.8	1657.8	+32.0
45	1657.0	1685.3	+28.3
46	1687.3	1732.1	+44.8
47	2344.9	2384.4	+39.6
48	3183.6	3230.3	+46.7
49	3192.0	3235.0	+43.0
50	3195.5	3238.0	+42.5
51	3207.9	3250.3	+42.4
52	3222.9	3265.1	+42.1
53	3223.4	3265.5	+42.1
54	3774.3	3814.8	+40.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-06, 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: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-2, 2026-10-06 14:51:41 → 2026-10-06 15:52:53, 3671 s, peak 3.74 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest