naphthalene+NH2+CN C11H8N2

B_25677bf069 · SMILES N#Cc1cccc2cc(N)ccc12 · InChIKey KRDRFUMDHDIGIC-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	94.5	107.0	+12.5
2	129.6	146.5	+16.9
3	134.0	152.1	+18.1
4	203.1	216.5	+13.4
5	288.5	299.5	+11.0
6	295.0	306.9	+12.0
7	321.0	348.3	+27.2
8	393.4	402.7	+9.4
9	394.3	412.4	+18.1
10	448.8	453.4	+4.6
11	462.9	474.3	+11.5
12	469.8	476.0	+6.2
13	524.3	536.4	+12.2
14	555.8	561.2	+5.5
15	577.1	593.5	+16.4
16	603.5	616.5	+13.0
17	630.3	644.2	+13.9
18	656.3	668.9	+12.6
19	712.6	719.0	+6.4
20	736.4	740.7	+4.3
21	762.9	777.0	+14.1
22	803.2	819.7	+16.5
23	839.7	854.9	+15.2
24	848.0	856.6	+8.6
25	859.5	880.9	+21.3
26	917.3	945.7	+28.5
27	966.2	976.8	+10.6
28	967.2	996.6	+29.5
29	980.2	1013.4	+33.1
30	1043.2	1053.7	+10.4
31	1101.8	1108.3	+6.5
32	1124.9	1132.0	+7.2
33	1195.3	1194.7	-0.6
34	1202.8	1199.6	-3.2
35	1223.1	1214.9	-8.3
36	1258.9	1264.9	+6.0
37	1298.9	1305.4	+6.5
38	1330.3	1327.2	-3.2
39	1396.9	1392.4	-4.5
40	1416.4	1424.7	+8.3
41	1430.8	1436.6	+5.8
42	1489.7	1504.5	+14.9
43	1519.1	1536.4	+17.3
44	1567.2	1597.5	+30.3
45	1627.1	1662.6	+35.5
46	1648.6	1677.3	+28.7
47	1681.5	1706.9	+25.4
48	1699.5	1730.7	+31.2
49	2340.0	2380.0	+40.0
50	3174.7	3219.3	+44.7
51	3183.0	3226.6	+43.6
52	3184.5	3227.8	+43.3
53	3204.7	3247.2	+42.5
54	3209.7	3252.6	+42.8
55	3222.5	3264.5	+42.0
56	3556.7	3604.0	+47.3
57	3656.6	3705.6	+49.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-05, 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, 2026-10-05 16:27:06 → 2026-10-05 17:29:36, 3749 s, peak 3.92 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest