naphthalene+NH2+CN C11H8N2

B_3f1dadff50 · SMILES N#Cc1ccc(N)c2ccccc12 · InChIKey LUSIZUFVMKYWGX-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	94.8	111.2	+16.4
2	128.3	136.4	+8.1
3	135.2	155.4	+20.2
4	180.8	196.5	+15.7
5	282.4	293.9	+11.5
6	290.0	301.0	+11.0
7	357.4	367.6	+10.2
8	413.9	418.1	+4.2
9	424.7	434.7	+10.0
10	433.6	448.6	+15.0
11	474.6	484.9	+10.3
12	489.2	493.8	+4.7
13	509.1	526.4	+17.3
14	544.5	549.4	+4.8
15	586.7	597.3	+10.6
16	619.7	632.3	+12.6
17	630.9	640.6	+9.6
18	658.9	674.0	+15.1
19	703.6	709.9	+6.3
20	746.0	753.0	+7.1
21	776.7	786.6	+9.9
22	792.6	807.7	+15.1
23	808.5	814.0	+5.6
24	833.0	854.1	+21.1
25	881.0	899.6	+18.6
26	943.2	966.8	+23.5
27	954.0	982.0	+28.1
28	997.2	1029.2	+32.0
29	1025.8	1037.6	+11.8
30	1065.3	1075.8	+10.4
31	1068.4	1078.2	+9.8
32	1152.1	1150.8	-1.3
33	1193.3	1192.3	-1.0
34	1202.0	1206.4	+4.4
35	1207.3	1214.9	+7.6
36	1264.4	1267.5	+3.1
37	1293.2	1293.0	-0.1
38	1332.1	1330.5	-1.6
39	1392.4	1392.8	+0.5
40	1410.6	1416.6	+6.0
41	1442.6	1456.5	+13.8
42	1491.1	1499.4	+8.3
43	1510.3	1532.3	+22.1
44	1571.4	1598.6	+27.2
45	1634.4	1659.1	+24.7
46	1635.4	1668.6	+33.2
47	1676.0	1715.2	+39.2
48	1700.3	1718.9	+18.5
49	2330.4	2370.5	+40.2
50	3185.3	3228.7	+43.4
51	3188.6	3232.1	+43.5
52	3198.3	3242.3	+44.0
53	3208.5	3252.2	+43.8
54	3216.2	3258.6	+42.4
55	3216.5	3259.2	+42.8
56	3564.0	3611.8	+47.8
57	3661.6	3711.5	+49.8

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

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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 01:25:15 → 2026-10-06 02:33:54, 4119 s, peak 3.93 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest