naphthalene+NH2+CF3 C11H8F3N

B_2232d11740 · SMILES Nc1ccc2cccc(C(F)(F)F)c2c1 · InChIKey SADFEBAHYXVNTE-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 582 cm⁻¹ (17.2 µm), 262 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-hel1-16
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	58.6	0.21	81.8	+23.2
2	78.3	0.60	97.3	+19.1
3	129.6	2.86	144.0	+14.4
4	145.1	2.34	150.2	+5.1
5	192.8	0.65	204.6	+11.8
6	270.6	1.98	282.3	+11.8
7	280.0	0.48	287.6	+7.6
8	319.9	13.14	325.6	+5.6
9	321.8	20.19	347.1	+25.3
10	358.7	2.42	367.4	+8.7
11	377.4	0.96	382.7	+5.4
12	433.9	3.92	445.2	+11.3
13	450.0	1.67	455.8	+5.8
14	484.5	7.60	489.2	+4.7
15	506.7	17.02	514.5	+7.8
16	526.3	2.47	531.3	+5.0
17	542.5	68.78	555.3	+12.9
18	582.3	262.15	599.1	+16.8
19	596.8	4.14	601.7	+4.9
20	609.3	94.65	620.2	+10.8
21	663.1	18.88	667.7	+4.6
22	691.1	7.91	705.5	+14.5
23	737.1	3.71	741.3	+4.3
24	741.7	1.63	747.9	+6.1
25	758.0	12.09	770.9	+12.8
26	795.9	0.82	812.0	+16.2
27	841.1	73.61	857.5	+16.4
28	848.7	0.42	863.7	+15.0
29	856.0	3.05	865.8	+9.8
30	929.9	9.71	938.4	+8.5
31	936.6	1.11	963.9	+27.2
32	953.2	0.15	985.8	+32.6
33	975.0	2.57	1010.1	+35.1
34	1005.1	20.79	1013.4	+8.3
35	1096.1	41.50	1105.0	+8.9
36	1130.9	1.97	1138.0	+7.1
37	1157.8	68.08	1164.4	+6.6
38	1165.9	255.51	1180.3	+14.4
39	1187.9	32.48	1191.5	+3.6
40	1194.3	102.61	1207.6	+13.4
41	1215.8	35.00	1221.0	+5.3
42	1259.0	2.71	1258.2	-0.8
43	1298.6	129.35	1305.3	+6.7
44	1327.8	81.37	1333.7	+5.9
45	1340.7	176.47	1361.5	+20.8
46	1393.2	13.75	1385.3	-8.0
47	1415.2	26.43	1420.0	+4.8
48	1446.6	18.16	1452.6	+6.1
49	1508.0	6.06	1520.3	+12.3
50	1515.1	17.28	1539.2	+24.1
51	1570.3	63.34	1597.4	+27.1
52	1635.2	19.81	1669.2	+34.0
53	1665.8	3.07	1691.0	+25.2
54	1683.2	33.30	1710.7	+27.5
55	1698.9	230.58	1731.9	+33.0
56	3176.3	6.87	3220.4	+44.1
57	3181.4	7.12	3225.2	+43.8
58	3194.7	25.76	3238.5	+43.8
59	3207.8	19.25	3250.4	+42.7
60	3227.1	7.19	3272.0	+44.9
61	3232.7	5.28	3276.6	+43.9
62	3556.6	25.32	3604.4	+47.8
63	3656.8	10.82	3706.0	+49.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-28 10:48:40 → 2026-09-28 11:56:23, 4063 s, peak 5.08 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