naphthalene+NO2+ethynyl C12H7NO2

B_0a3ac33b7a · SMILES C#Cc1cccc2cc([N+](=O)[O-])ccc12 · InChIKey LDRCIWFQEGCQHI-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

34 infrared-active bands (500–3500 cm⁻¹); the strongest at 1395 cm⁻¹ (7.2 µm), 437 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 — 2026-09-26, ubuntu-32gb-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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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.

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

60 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	49.5	0.01	90.0	+40.5
2	76.1	0.74	120.3	+44.2
3	120.6	0.13	139.5	+18.8
4	124.6	0.36	146.5	+21.8
5	200.6	1.71	217.9	+17.4
6	206.0	3.65	220.7	+14.7
7	255.9	2.61	272.2	+16.3
8	323.2	0.06	332.4	+9.2
9	369.8	2.32	381.7	+11.9
10	380.2	0.07	398.0	+17.8
11	450.3	1.27	455.3	+5.0
12	459.6	3.58	470.2	+10.6
13	492.8	0.10	506.6	+13.7
14	522.4	4.18	533.1	+10.7
15	557.0	3.09	562.4	+5.4
16	568.6	35.10	589.9	+21.3
17	581.2	4.25	616.7	+35.4
18	603.0	10.91	637.8	+34.8
19	628.4	11.40	653.3	+25.0
20	644.7	30.27	661.2	+16.5
21	647.3	3.75	697.2	+49.9
22	718.1	0.88	725.2	+7.1
23	742.0	5.31	761.1	+19.1
24	775.8	20.16	792.9	+17.2
25	807.5	39.59	818.1	+10.7
26	814.9	34.41	832.4	+17.5
27	854.7	6.51	864.6	+9.9
28	864.0	8.80	882.3	+18.3
29	922.8	10.89	948.8	+26.0
30	946.3	8.10	962.1	+15.8
31	948.5	9.86	972.2	+23.7
32	987.1	1.42	1019.9	+32.8
33	994.1	0.43	1023.9	+29.8
34	1045.0	9.75	1052.3	+7.3
35	1102.0	12.83	1110.8	+8.9
36	1121.9	41.39	1137.1	+15.2
37	1177.9	1.52	1178.9	+1.0
38	1203.5	0.79	1193.8	-9.7
39	1243.5	1.51	1230.6	-12.9
40	1261.0	0.39	1270.8	+9.8
41	1294.8	7.19	1302.7	+7.9
42	1365.3	18.77	1355.2	-10.1
43	1394.7	436.82	1417.6	+23.0
44	1409.2	0.06	1428.0	+18.8
45	1425.2	2.45	1441.9	+16.7
46	1469.8	3.84	1483.0	+13.3
47	1502.6	1.74	1519.1	+16.5
48	1555.1	11.01	1585.3	+30.2
49	1620.5	99.24	1648.5	+28.0
50	1634.6	2.56	1665.3	+30.8
51	1656.3	54.42	1689.0	+32.7
52	1678.6	55.48	1720.5	+41.9
53	2221.5	0.15	2260.2	+38.7
54	3192.9	0.55	3235.3	+42.4
55	3207.4	12.45	3249.7	+42.2
56	3220.2	9.01	3262.8	+42.6
57	3221.3	5.06	3263.9	+42.7
58	3240.5	1.09	3283.6	+43.1
59	3256.2	2.05	3298.6	+42.4
60	3492.5	89.51	3526.8	+34.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-26 06:29:11 → 2026-09-26 07:33:41, 3869 s, peak 4.78 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