naphthalene+CF3+CONH2 C12H8F3NO

B_0f038a2676 · SMILES NC(=O)c1c(C(F)(F)F)ccc2ccccc12 · InChIKey BTHAYDGAXLMAPR-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1804 cm⁻¹ (5.5 µm), 285 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 — 2026-09-26, 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)

69 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	18.1	0.00	58.6	+40.5
2	43.5	9.07	73.6	+30.0
3	60.8	0.70	77.0	+16.2
4	95.8	2.16	110.1	+14.3
5	146.9	2.06	150.5	+3.6
6	169.7	0.05	176.6	+6.8
7	185.2	3.61	196.3	+11.1
8	199.1	1.33	209.1	+10.0
9	271.1	3.51	273.4	+2.3
10	303.1	2.40	311.8	+8.7
11	318.4	2.35	324.2	+5.8
12	368.7	1.73	374.4	+5.7
13	407.8	146.52	420.6	+12.7
14	410.2	9.41	432.0	+21.8
15	444.5	5.30	451.1	+6.6
16	458.8	19.73	465.3	+6.5
17	500.4	0.97	509.4	+9.0
18	534.4	2.56	538.4	+4.0
19	539.4	18.92	549.8	+10.4
20	566.8	10.18	575.5	+8.7
21	573.0	9.12	580.7	+7.7
22	600.6	7.63	608.4	+7.8
23	612.2	28.74	619.4	+7.3
24	634.7	9.91	643.5	+8.8
25	697.8	2.17	708.1	+10.3
26	713.8	5.37	727.5	+13.6
27	735.7	5.44	743.3	+7.6
28	765.0	22.34	772.6	+7.7
29	771.9	19.99	784.4	+12.6
30	798.8	3.03	817.0	+18.2
31	841.4	36.89	854.0	+12.6
32	857.8	1.59	865.7	+7.9
33	883.2	9.28	897.5	+14.3
34	901.6	6.67	910.6	+9.0
35	958.0	0.73	985.9	+27.9
36	975.6	0.06	1004.4	+28.8
37	995.2	0.15	1023.1	+27.9
38	1024.7	17.24	1036.4	+11.7
39	1057.4	0.48	1064.8	+7.4
40	1115.5	1.79	1131.3	+15.8
41	1134.9	129.36	1140.2	+5.3
42	1176.6	8.10	1174.2	-2.4
43	1191.0	44.26	1182.2	-8.8
44	1196.1	177.61	1203.5	+7.4
45	1198.1	87.50	1218.8	+20.7
46	1211.1	74.87	1224.2	+13.1
47	1252.8	5.23	1247.1	-5.8
48	1286.5	72.88	1296.7	+10.2
49	1326.3	195.26	1335.5	+9.2
50	1350.8	221.80	1369.8	+19.0
51	1377.6	42.36	1390.3	+12.7
52	1413.6	11.19	1421.5	+7.9
53	1430.6	18.50	1441.5	+10.8
54	1475.7	1.43	1489.7	+14.0
55	1517.5	26.37	1534.7	+17.1
56	1563.7	3.22	1591.5	+27.9
57	1623.6	3.31	1655.8	+32.2
58	1645.1	107.34	1666.8	+21.7
59	1655.2	15.77	1683.9	+28.8
60	1679.5	3.20	1723.0	+43.5
61	1803.8	284.76	1835.7	+31.9
62	3183.4	0.92	3226.6	+43.2
63	3192.3	3.59	3235.2	+42.9
64	3195.7	19.22	3238.2	+42.5
65	3208.9	25.33	3251.6	+42.6
66	3225.3	7.98	3268.9	+43.6
67	3236.0	3.92	3279.0	+43.1
68	3566.1	43.41	3615.0	+49.0
69	3689.9	26.27	3738.6	+48.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 14 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-26 14:12:55 → 2026-09-26 15:48:02, 5706 s, peak 6.31 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