naphthalene+CONH2+CONH2 C12H10N2O2

B_57237ce00a · SMILES NC(=O)c1ccc(C(N)=O)c2ccccc12 · InChIKey BJVRGBKOBQZKBD-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1781 cm⁻¹ (5.6 µm), 389 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-hel1-14
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)

72 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	59.0	6.27	84.4	+25.3
2	59.5	0.54	93.0	+33.5
3	78.0	5.03	100.4	+22.4
4	109.0	3.02	121.3	+12.3
5	169.2	4.43	178.6	+9.3
6	189.0	2.29	204.5	+15.6
7	208.9	4.56	216.9	+8.0
8	226.7	12.58	240.6	+13.9
9	285.5	0.41	288.8	+3.4
10	355.1	0.92	366.6	+11.5
11	367.6	0.07	376.7	+9.1
12	387.3	3.25	426.8	+39.5
13	394.3	370.78	430.9	+36.7
14	421.3	0.91	431.4	+10.1
15	446.3	18.61	460.0	+13.7
16	482.4	2.69	494.4	+12.0
17	510.9	3.35	521.7	+10.8
18	535.5	15.11	548.5	+13.0
19	544.1	9.88	551.7	+7.6
20	576.1	32.20	590.7	+14.6
21	589.3	7.03	605.3	+16.0
22	598.5	9.69	609.7	+11.2
23	645.9	34.08	656.3	+10.4
24	655.4	1.37	671.3	+15.9
25	702.9	0.28	710.4	+7.5
26	710.7	42.35	721.3	+10.6
27	758.2	4.56	770.5	+12.2
28	768.4	0.40	785.3	+16.8
29	802.4	72.39	814.0	+11.5
30	809.4	1.27	815.5	+6.0
31	818.1	2.88	834.9	+16.8
32	882.7	15.78	903.2	+20.5
33	894.6	0.06	909.5	+14.8
34	968.3	5.05	980.4	+12.2
35	969.5	0.76	995.7	+26.2
36	977.7	1.84	1004.1	+26.5
37	1004.1	0.15	1030.5	+26.4
38	1030.0	0.71	1040.6	+10.5
39	1069.2	5.16	1077.4	+8.2
40	1105.5	3.02	1122.2	+16.7
41	1106.9	7.75	1124.2	+17.4
42	1155.8	3.98	1149.8	-6.0
43	1183.8	5.86	1189.9	+6.2
44	1203.0	12.60	1198.2	-4.8
45	1231.2	9.45	1238.4	+7.2
46	1238.4	15.37	1239.6	+1.3
47	1302.4	41.88	1312.0	+9.7
48	1356.6	271.39	1338.4	-18.2
49	1357.3	103.40	1374.6	+17.3
50	1359.8	79.32	1384.5	+24.7
51	1397.3	3.13	1404.2	+6.8
52	1431.4	37.38	1450.9	+19.5
53	1477.7	3.52	1486.9	+9.2
54	1501.4	20.23	1522.3	+21.0
55	1566.9	21.04	1595.9	+29.0
56	1628.6	2.48	1654.0	+25.4
57	1632.7	0.78	1657.2	+24.5
58	1637.1	180.63	1658.1	+21.0
59	1639.5	124.81	1671.6	+32.1
60	1673.6	0.08	1712.5	+38.9
61	1779.6	88.10	1812.1	+32.5
62	1780.9	389.38	1813.3	+32.4
63	3187.8	10.21	3230.5	+42.7
64	3197.5	5.67	3242.1	+44.6
65	3203.8	28.34	3246.4	+42.6
66	3212.3	7.41	3256.5	+44.2
67	3255.8	0.40	3300.8	+45.0
68	3256.8	6.22	3302.2	+45.4
69	3577.1	45.59	3625.8	+48.7
70	3577.7	41.79	3626.6	+48.9
71	3701.4	39.53	3750.3	+48.9
72	3701.6	11.63	3750.6	+49.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-14, 2026-09-30 14:34:09 → 2026-09-30 16:17:16, 6186 s, peak 6.12 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