naphthalene+CN+CONH2 C12H8N2O

B_52f62c79be · SMILES N#Cc1c(C(N)=O)ccc2ccccc12 · InChIKey FZZOLWRRDURXRP-UHFFFAOYSA-N

Cheap level done analytic check agrees

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

37 infrared-active bands (500–3500 cm⁻¹); the strongest at 1773 cm⁻¹ (5.6 µm), 259 km/mol.

cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.

Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).

Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).

How well is this shape known?

measured on (ΔH network v1.3)	spectrum overlap cheap → corrected	height error cheap → corrected
8 unseen simple aromatics (layer A), DFT stand-in for the higher level	0.28 → 0.98	0.23 → 0.10
31 molecules of unseen scaffolds, DFT stand-in for the higher level	0.37 → 0.97	0.51 → 0.24
against coupled cluster	not measured for this version

Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-30, ubuntu-32gb-hel1-21
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.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).

The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.

#	B3LYP (cm⁻¹)	height (km/mol)	ωB97X (cm⁻¹)	shift
1	33.2	6.85	72.3	+39.0
2	67.3	0.28	82.7	+15.4
3	111.7	0.38	125.8	+14.1
4	157.8	3.44	176.3	+18.6
5	199.3	2.01	210.2	+10.9
6	205.1	9.04	212.6	+7.5
7	246.4	0.60	261.6	+15.2
8	313.4	106.64	326.8	+13.5
9	339.3	74.77	360.1	+20.8
10	371.7	31.95	387.7	+16.0
11	385.3	29.85	405.5	+20.2
12	431.8	5.92	439.9	+8.1
13	462.0	14.73	472.8	+10.8
14	473.3	5.90	483.5	+10.2
15	496.1	1.93	508.3	+12.2
16	547.9	5.31	554.7	+6.8
17	559.6	5.39	569.9	+10.3
18	566.3	5.79	579.6	+13.3
19	598.4	5.43	611.1	+12.7
20	644.4	10.05	654.5	+10.1
21	669.7	0.85	684.3	+14.6
22	690.5	9.95	700.4	+9.9
23	727.6	8.88	735.1	+7.5
24	754.0	0.44	763.6	+9.6
25	781.9	52.44	793.6	+11.7
26	803.3	2.23	819.8	+16.5
27	863.0	20.97	875.3	+12.2
28	869.3	1.74	877.7	+8.3
29	897.4	7.77	911.9	+14.5
30	903.5	1.36	914.3	+10.7
31	966.3	1.99	995.9	+29.6
32	999.7	0.06	1025.9	+26.2
33	1006.9	0.32	1031.5	+24.6
34	1058.2	1.53	1066.5	+8.3
35	1069.6	0.12	1082.6	+13.0
36	1116.1	2.95	1127.7	+11.5
37	1177.2	12.63	1165.5	-11.7
38	1183.1	0.12	1187.6	+4.4
39	1201.9	1.09	1200.8	-1.2
40	1212.3	5.44	1217.3	+5.0
41	1252.8	6.57	1246.7	-6.2
42	1301.9	6.55	1310.3	+8.4
43	1348.1	9.38	1351.2	+3.1
44	1398.2	166.53	1417.5	+19.3
45	1415.7	49.02	1417.7	+2.0
46	1417.8	23.25	1431.2	+13.4
47	1471.2	7.63	1486.5	+15.3
48	1506.9	13.93	1523.5	+16.7
49	1556.7	6.79	1583.9	+27.2
50	1610.0	3.44	1644.3	+34.3
51	1646.4	13.60	1670.0	+23.6
52	1655.4	163.55	1677.0	+21.6
53	1676.0	0.20	1718.2	+42.2
54	1772.7	258.81	1802.7	+30.0
55	2324.8	45.18	2365.9	+41.1
56	3187.4	0.19	3230.3	+43.0
57	3192.7	7.53	3235.5	+42.8
58	3197.9	11.49	3240.3	+42.3
59	3209.6	16.59	3252.1	+42.5
60	3218.3	14.88	3260.7	+42.4
61	3245.6	3.95	3289.0	+43.4
62	3590.1	36.72	3638.3	+48.2
63	3710.9	91.08	3760.0	+49.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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-hel1-21, 2026-09-30 04:30:10 → 2026-09-30 05:42:09, 4318 s, peak 5.28 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
Source files: corpus factory · manifest