naphthalene+NO2+CF3 C11H6F3NO2

B_6b6987d573 · SMILES O=[N+]([O-])c1cc(C(F)(F)F)c2ccccc2c1 · InChIKey OQISETPUEDIUIK-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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

cheap input (B3LYP) bands

How to read this

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1391 cm⁻¹ (7.2 µm), 312 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-hel1-18
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)

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	55.5	0.01	88.6	+33.1
2	69.6	0.65	107.6	+38.0
3	91.2	0.02	115.3	+24.0
4	103.0	0.69	128.5	+25.5
5	147.6	2.50	157.6	+10.1
6	184.8	0.07	193.1	+8.2
7	197.5	0.88	205.5	+8.0
8	247.2	2.71	261.2	+14.0
9	308.4	1.58	314.1	+5.8
10	320.5	1.21	328.9	+8.5
11	336.4	0.42	345.7	+9.3
12	348.3	0.86	354.7	+6.4
13	417.0	0.59	426.5	+9.5
14	445.9	2.43	455.9	+10.0
15	498.5	0.78	509.4	+10.9
16	516.2	5.80	522.8	+6.6
17	517.8	0.44	523.4	+5.5
18	551.7	2.39	560.1	+8.4
19	592.6	0.13	604.9	+12.3
20	609.2	4.62	613.9	+4.6
21	632.9	5.58	638.1	+5.2
22	668.7	1.11	679.5	+10.9
23	680.2	31.69	686.7	+6.4
24	748.6	1.64	759.0	+10.4
25	751.9	4.02	764.8	+12.9
26	777.1	38.62	791.0	+13.9
27	792.6	13.30	807.1	+14.5
28	805.0	26.46	816.6	+11.6
29	871.8	3.87	879.6	+7.9
30	878.5	0.06	895.2	+16.6
31	928.2	18.53	941.5	+13.3
32	941.9	0.67	955.0	+13.1
33	949.0	27.38	972.4	+23.4
34	970.8	4.56	1000.1	+29.3
35	1002.2	1.67	1016.0	+13.8
36	1007.4	16.98	1028.0	+20.6
37	1064.3	2.21	1073.5	+9.2
38	1120.5	87.60	1134.2	+13.7
39	1173.7	46.37	1173.3	-0.4
40	1181.2	249.64	1185.9	+4.7
41	1195.6	38.90	1206.4	+10.8
42	1200.2	76.37	1211.7	+11.5
43	1225.0	47.98	1231.1	+6.1
44	1241.6	16.55	1242.8	+1.2
45	1293.2	140.79	1300.0	+6.9
46	1335.7	147.42	1347.5	+11.8
47	1390.9	312.29	1388.8	-2.1
48	1398.7	133.16	1428.4	+29.7
49	1418.0	14.72	1436.5	+18.6
50	1439.2	2.78	1453.0	+13.7
51	1483.0	5.13	1495.7	+12.7
52	1497.8	10.25	1517.1	+19.3
53	1566.9	9.21	1594.4	+27.5
54	1622.9	72.10	1649.4	+26.4
55	1655.3	19.11	1688.7	+33.4
56	1668.4	86.72	1696.7	+28.3
57	1680.4	43.33	1724.2	+43.8
58	3192.2	0.17	3234.4	+42.2
59	3201.4	10.98	3243.6	+42.2
60	3216.6	18.82	3258.3	+41.7
61	3239.8	1.60	3282.8	+43.0
62	3251.3	2.76	3295.1	+43.8
63	3274.0	10.44	3316.9	+43.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 16 cm⁻¹; wb97x max |Δω| 13 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-hel1-18, 2026-09-30 15:40:39 → 2026-09-30 17:07:10, 5191 s, peak 5.79 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