naphthalene+NO2+CF3 C11H6F3NO2

B_14b7317536 · SMILES O=[N+]([O-])c1cccc2ccc(C(F)(F)F)cc12 · InChIKey UYXZCHUSYKRYQJ-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1335 cm⁻¹ (7.5 µm), 342 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 — 2026-09-28, 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	38.0	0.34	65.5	+27.5
2	50.5	0.19	82.7	+32.2
3	69.6	0.42	116.5	+46.9
4	118.1	0.47	134.8	+16.7
5	128.7	0.54	142.0	+13.3
6	185.9	1.47	199.9	+14.0
7	224.9	0.10	234.3	+9.4
8	234.2	1.16	244.8	+10.7
9	276.6	4.22	281.6	+5.1
10	345.8	0.31	358.3	+12.5
11	365.5	0.54	373.7	+8.2
12	381.8	2.04	389.1	+7.3
13	405.9	1.05	416.4	+10.4
14	436.6	3.67	443.6	+7.0
15	481.6	4.00	487.2	+5.6
16	501.8	0.04	509.5	+7.8
17	526.9	8.09	535.0	+8.1
18	571.7	0.43	581.8	+10.1
19	578.8	1.12	584.1	+5.4
20	600.5	7.58	607.5	+7.0
21	614.1	5.88	619.5	+5.3
22	679.8	8.49	686.7	+6.9
23	684.6	2.11	697.6	+13.0
24	737.4	12.15	743.0	+5.6
25	755.4	18.58	771.6	+16.2
26	762.3	5.62	780.2	+17.8
27	803.5	17.79	816.5	+13.0
28	814.6	2.66	829.5	+14.9
29	857.6	42.63	873.4	+15.8
30	871.6	10.14	878.3	+6.7
31	893.9	26.52	906.3	+12.4
32	942.9	16.14	955.1	+12.3
33	951.1	1.29	973.2	+22.0
34	968.2	1.03	995.2	+27.0
35	995.3	1.82	1025.8	+30.6
36	1025.1	23.75	1040.4	+15.3
37	1095.1	36.06	1100.2	+5.1
38	1115.8	25.60	1123.4	+7.7
39	1185.4	247.07	1177.1	-8.3
40	1185.8	34.91	1191.3	+5.4
41	1190.8	14.83	1210.2	+19.4
42	1213.4	106.67	1220.0	+6.6
43	1220.1	133.45	1233.6	+13.5
44	1254.9	8.98	1255.5	+0.6
45	1297.3	29.55	1301.6	+4.3
46	1334.5	341.95	1356.9	+22.4
47	1382.5	6.99	1381.7	-0.8
48	1387.3	305.67	1409.5	+22.2
49	1409.5	9.19	1418.0	+8.5
50	1424.4	18.54	1438.1	+13.7
51	1485.6	13.44	1501.1	+15.5
52	1506.9	9.20	1526.2	+19.4
53	1562.8	8.17	1591.1	+28.2
54	1616.3	92.12	1644.2	+27.8
55	1631.9	72.58	1661.4	+29.5
56	1670.1	47.25	1698.1	+28.0
57	1692.2	1.07	1737.7	+45.4
58	3193.3	0.02	3236.7	+43.4
59	3197.1	8.24	3239.0	+41.9
60	3217.9	12.83	3259.6	+41.7
61	3220.6	7.07	3262.5	+41.9
62	3251.6	1.34	3294.1	+42.6
63	3293.0	7.51	3337.0	+44.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 45 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-28 06:32:49 → 2026-09-28 08:08:10, 5721 s, peak 5.92 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