naphthalene+NO2+CF3 C11H6F3NO2

B_134d596518 · SMILES O=[N+]([O-])c1ccc2ccc(C(F)(F)F)cc2c1 · InChIKey DMANBUASFRDGDX-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 1395 cm⁻¹ (7.2 µm), 375 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 — 2026-09-27, 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)

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	24.3	0.48	58.3	+34.0
2	49.4	0.24	93.2	+43.8
3	84.1	0.33	113.7	+29.5
4	100.9	0.50	124.0	+23.1
5	114.5	1.89	125.9	+11.4
6	204.6	0.30	211.2	+6.6
7	212.2	0.13	224.5	+12.3
8	256.0	2.92	267.1	+11.2
9	263.6	2.20	272.4	+8.7
10	347.3	0.35	355.6	+8.3
11	360.0	2.18	366.2	+6.2
12	366.0	0.39	372.8	+6.8
13	418.7	0.06	429.7	+11.0
14	432.1	2.17	438.9	+6.7
15	488.3	7.00	492.3	+3.9
16	516.2	4.04	525.0	+8.7
17	542.5	3.21	550.8	+8.3
18	577.5	5.04	583.0	+5.5
19	585.8	0.02	597.5	+11.7
20	598.3	10.29	602.7	+4.4
21	625.8	17.56	632.0	+6.3
22	655.2	2.35	660.4	+5.1
23	673.9	2.55	685.1	+11.3
24	745.7	5.31	752.6	+6.9
25	746.9	17.55	765.2	+18.3
26	777.5	0.45	791.4	+13.9
27	788.3	1.12	796.0	+7.7
28	823.0	3.05	835.1	+12.1
29	834.3	31.94	848.4	+14.1
30	873.2	41.42	886.1	+12.9
31	911.6	0.81	928.3	+16.7
32	948.3	49.63	958.0	+9.6
33	954.6	25.32	974.2	+19.6
34	972.0	2.74	983.3	+11.4
35	974.4	1.24	1000.2	+25.8
36	991.4	0.14	1014.1	+22.7
37	1089.2	84.95	1098.5	+9.3
38	1112.1	38.15	1127.1	+15.1
39	1168.4	20.45	1163.6	-4.8
40	1185.8	58.67	1181.6	-4.2
41	1189.5	209.39	1211.3	+21.8
42	1214.1	143.26	1215.1	+1.0
43	1234.6	77.05	1242.2	+7.6
44	1268.3	39.98	1272.6	+4.3
45	1296.0	20.36	1303.3	+7.3
46	1331.9	331.43	1349.2	+17.3
47	1372.8	65.66	1378.6	+5.8
48	1395.2	375.04	1417.2	+22.0
49	1428.8	2.79	1436.1	+7.3
50	1430.5	2.31	1442.0	+11.5
51	1474.6	10.94	1495.1	+20.5
52	1508.4	5.12	1526.3	+17.9
53	1562.2	12.55	1591.1	+28.8
54	1620.7	86.12	1647.1	+26.5
55	1646.7	29.94	1678.3	+31.6
56	1672.4	65.96	1700.9	+28.5
57	1692.7	39.07	1739.6	+46.9
58	3196.1	1.40	3239.0	+42.9
59	3200.7	10.97	3242.8	+42.1
60	3219.8	6.30	3262.3	+42.5
61	3223.4	0.36	3266.9	+43.5
62	3241.6	1.75	3284.4	+42.8
63	3256.1	2.67	3298.2	+42.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 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, 2026-09-27 20:26:19 → 2026-09-27 21:52:04, 5144 s, peak 5.52 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