naphthalene+NH2+Cl C10H8ClN

B_24347c29d1 · SMILES Nc1ccc2cc(Cl)ccc2c1 · InChIKey NKYFZBWHIXNTKV-UHFFFAOYSA-N

Cheap level done analytic check agrees

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	76.0	89.6	+13.6
2	183.2	188.9	+5.8
3	192.1	200.1	+8.0
4	197.2	211.4	+14.2
5	301.4	311.6	+10.2
6	308.8	331.4	+22.7
7	355.7	371.7	+16.0
8	367.1	373.6	+6.5
9	407.5	422.1	+14.5
10	449.9	458.4	+8.5
11	481.9	493.1	+11.1
12	529.8	533.6	+3.7
13	539.4	545.3	+5.9
14	552.3	564.6	+12.3
15	609.4	625.2	+15.8
16	663.9	669.3	+5.4
17	666.2	681.0	+14.8
18	757.0	765.4	+8.4
19	759.3	776.5	+17.3
20	809.5	826.4	+16.8
21	818.5	831.3	+12.8
22	823.6	836.2	+12.6
23	864.6	887.6	+23.1
24	892.0	920.3	+28.3
25	925.1	935.6	+10.5
26	953.5	985.4	+31.9
27	959.6	988.9	+29.4
28	977.9	991.2	+13.3
29	1101.0	1118.1	+17.1
30	1126.3	1132.2	+5.9
31	1167.0	1168.1	+1.1
32	1189.4	1189.5	+0.1
33	1214.1	1200.9	-13.3
34	1253.5	1258.6	+5.1
35	1297.2	1307.0	+9.9
36	1326.9	1328.5	+1.6
37	1383.5	1392.0	+8.5
38	1415.1	1412.9	-2.2
39	1430.7	1431.9	+1.2
40	1471.7	1490.8	+19.1
41	1521.1	1540.6	+19.5
42	1561.0	1589.8	+28.8
43	1624.2	1656.4	+32.2
44	1653.7	1683.8	+30.2
45	1683.4	1709.3	+25.9
46	1699.1	1734.7	+35.7
47	3171.2	3215.9	+44.7
48	3175.3	3219.3	+44.0
49	3186.5	3230.2	+43.8
50	3194.6	3238.3	+43.7
51	3209.1	3252.5	+43.4
52	3222.7	3265.4	+42.7
53	3551.4	3599.4	+48.0
54	3650.4	3699.9	+49.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-16
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.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-28 17:09:47 → 2026-09-28 17:48:31, 2324 s, peak 3.77 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest