naphthalene+NH2+CF3 C11H8F3N

B_1db552d10b · SMILES Nc1cc(C(F)(F)F)c2ccccc2c1 · InChIKey BYSGEMXSKCFSIL-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 591 cm⁻¹ (16.9 µm), 324 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-hel1-21
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	69.2	0.07	88.6	+19.3
2	89.8	0.34	102.7	+12.9
3	128.7	2.55	140.7	+12.0
4	163.5	0.48	166.9	+3.4
5	193.2	0.88	202.7	+9.5
6	257.4	4.08	261.2	+3.8
7	286.0	4.33	297.9	+11.9
8	302.8	22.47	322.5	+19.7
9	325.6	0.64	328.4	+2.8
10	327.5	0.17	337.0	+9.4
11	353.6	0.35	358.2	+4.7
12	444.6	0.88	451.0	+6.4
13	454.1	2.79	457.9	+3.7
14	480.9	3.26	485.7	+4.9
15	511.9	4.55	518.3	+6.4
16	521.6	2.15	526.8	+5.2
17	534.9	29.41	545.6	+10.7
18	591.3	323.67	605.6	+14.3
19	613.8	8.28	620.4	+6.6
20	644.9	29.74	649.7	+4.8
21	653.1	75.06	664.4	+11.3
22	670.6	2.33	682.7	+12.1
23	715.0	14.28	720.5	+5.5
24	760.9	16.54	770.0	+9.1
25	775.8	0.21	781.1	+5.2
26	783.1	9.75	796.3	+13.2
27	853.0	17.30	871.1	+18.0
28	869.2	3.62	877.3	+8.0
29	880.8	33.01	900.3	+19.6
30	895.3	10.63	914.9	+19.5
31	949.2	0.14	963.5	+14.3
32	956.1	31.22	978.9	+22.8
33	985.7	0.90	1014.9	+29.2
34	1013.6	12.72	1021.0	+7.5
35	1065.7	0.47	1072.9	+7.3
36	1129.7	11.81	1134.8	+5.1
37	1162.0	17.74	1168.1	+6.0
38	1176.7	252.97	1179.5	+2.8
39	1189.7	81.65	1201.8	+12.1
40	1202.0	102.72	1217.5	+15.5
41	1218.3	26.61	1221.2	+2.8
42	1239.6	80.68	1246.9	+7.3
43	1288.1	99.10	1283.9	-4.2
44	1297.2	99.23	1305.8	+8.6
45	1358.5	89.55	1360.2	+1.8
46	1404.2	22.23	1409.1	+4.9
47	1419.7	4.24	1425.3	+5.6
48	1459.1	49.76	1466.6	+7.5
49	1503.0	42.73	1518.8	+15.8
50	1511.6	12.83	1530.5	+18.9
51	1567.2	22.77	1595.3	+28.1
52	1635.4	4.01	1668.4	+33.0
53	1671.7	6.03	1696.0	+24.3
54	1685.5	17.30	1712.4	+26.9
55	1699.8	195.77	1734.4	+34.7
56	3172.7	12.18	3217.8	+45.1
57	3179.1	7.60	3222.6	+43.5
58	3193.0	19.20	3236.2	+43.2
59	3206.8	28.62	3249.6	+42.8
60	3217.8	3.41	3262.3	+44.6
61	3239.9	7.18	3283.1	+43.2
62	3553.1	22.30	3600.7	+47.6
63	3652.4	10.37	3701.6	+49.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 13 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-27 08:19:29 → 2026-09-27 09:34:44, 4513 s, peak 5.48 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