naphthalene+OH+CN C11H7NO

B_5972a08ace · SMILES N#Cc1cccc2cccc(O)c12 · InChIKey IJRMVHNNIXIBOI-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	66.0	82.2	+16.1
2	156.6	174.6	+18.0
3	164.9	179.0	+14.1
4	200.7	212.9	+12.2
5	261.7	272.7	+11.0
6	285.4	297.9	+12.5
7	358.7	399.8	+41.2
8	395.4	420.6	+25.2
9	410.8	438.9	+28.1
10	477.6	482.1	+4.5
11	478.2	490.2	+12.1
12	503.9	513.9	+10.0
13	542.3	548.3	+6.0
14	544.3	556.5	+12.2
15	582.1	591.8	+9.7
16	635.7	648.1	+12.4
17	652.5	661.3	+8.8
18	653.5	667.0	+13.4
19	767.2	781.3	+14.1
20	777.6	790.0	+12.4
21	798.2	802.0	+3.8
22	817.2	824.2	+7.0
23	832.0	850.6	+18.6
24	865.2	890.0	+24.9
25	931.9	956.7	+24.8
26	962.6	996.5	+33.9
27	987.2	1017.4	+30.2
28	1021.0	1033.5	+12.5
29	1062.3	1069.0	+6.7
30	1116.3	1125.0	+8.7
31	1146.2	1154.4	+8.2
32	1194.5	1177.7	-16.8
33	1203.0	1207.3	+4.3
34	1226.7	1228.8	+2.1
35	1261.0	1274.2	+13.2
36	1275.3	1280.4	+5.1
37	1326.2	1326.2	+0.1
38	1390.0	1384.4	-5.6
39	1408.4	1414.8	+6.4
40	1445.9	1460.8	+14.9
41	1483.1	1492.5	+9.4
42	1512.8	1530.3	+17.5
43	1573.6	1605.7	+32.0
44	1631.8	1666.0	+34.2
45	1647.5	1675.3	+27.8
46	1677.6	1720.9	+43.3
47	2342.1	2383.4	+41.3
48	3174.6	3218.1	+43.5
49	3190.4	3233.9	+43.5
50	3194.2	3236.6	+42.5
51	3209.6	3252.2	+42.6
52	3210.9	3253.5	+42.6
53	3225.0	3267.1	+42.2
54	3749.7	3789.5	+39.8

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 09:11:05 → 2026-10-06 10:07:35, 3389 s, peak 3.8 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest