naphthalene+CF3+CF3 C12H6F6

B_2fd95052b3 · SMILES FC(F)(F)c1ccc2c(C(F)(F)F)cccc2c1 · InChIKey VBPMOMFXDNYVEH-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1186 cm⁻¹ (8.4 µm), 303 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 — 2026-09-29, 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)

66 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	28.4	0.01	61.3	+32.9
2	47.5	0.21	68.9	+21.4
3	61.6	0.23	84.5	+22.9
4	108.3	0.07	116.9	+8.5
5	109.9	0.77	126.3	+16.4
6	179.3	1.03	186.4	+7.1
7	180.8	0.94	189.9	+9.2
8	204.6	0.03	214.9	+10.3
9	264.4	2.25	268.2	+3.8
10	322.6	1.64	329.0	+6.4
11	326.1	0.08	335.8	+9.8
12	331.8	3.43	336.3	+4.5
13	373.5	0.62	381.7	+8.2
14	398.1	2.05	402.7	+4.6
15	435.4	1.27	446.7	+11.4
16	461.2	4.27	468.1	+6.9
17	500.0	0.00	506.9	+6.8
18	517.3	5.52	525.3	+8.0
19	541.7	2.00	546.4	+4.7
20	552.5	3.35	558.3	+5.8
21	564.9	1.45	574.4	+9.4
22	587.0	1.07	592.7	+5.6
23	616.0	21.94	620.2	+4.1
24	652.9	0.00	664.0	+11.0
25	665.9	5.58	670.4	+4.5
26	681.0	0.62	691.1	+10.1
27	737.6	13.70	744.0	+6.4
28	743.8	3.23	748.2	+4.4
29	770.9	9.00	785.0	+14.1
30	818.5	30.94	831.4	+12.9
31	836.1	3.85	842.6	+6.5
32	840.5	9.94	853.6	+13.1
33	906.5	10.60	915.0	+8.5
34	919.8	27.22	947.2	+27.4
35	947.9	0.32	972.8	+24.9
36	961.4	0.72	988.4	+27.0
37	990.3	3.45	1002.1	+11.8
38	993.8	56.35	1019.6	+25.8
39	1090.0	70.27	1095.5	+5.5
40	1103.9	43.01	1115.8	+11.8
41	1166.7	24.64	1168.8	+2.1
42	1175.7	203.96	1196.1	+20.4
43	1186.0	302.50	1201.2	+15.2
44	1194.5	148.67	1204.1	+9.6
45	1198.8	27.17	1211.0	+12.3
46	1219.3	194.38	1234.1	+14.8
47	1231.0	63.11	1241.5	+10.6
48	1244.2	3.98	1250.5	+6.3
49	1296.8	205.42	1307.6	+10.8
50	1339.4	209.43	1356.1	+16.7
51	1341.7	265.80	1361.4	+19.7
52	1399.6	7.12	1403.0	+3.4
53	1417.5	5.09	1426.0	+8.6
54	1426.4	18.98	1434.7	+8.3
55	1483.2	14.33	1500.6	+17.4
56	1522.2	18.78	1540.8	+18.6
57	1566.9	5.92	1597.5	+30.6
58	1640.1	10.04	1673.1	+33.0
59	1667.6	0.90	1697.2	+29.6
60	1694.1	13.59	1737.6	+43.5
61	3190.2	3.12	3233.2	+43.0
62	3211.7	14.75	3254.0	+42.4
63	3212.6	2.19	3255.2	+42.6
64	3220.5	2.59	3263.7	+43.2
65	3236.9	3.05	3280.4	+43.5
66	3251.8	1.78	3295.5	+43.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 16 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-29 06:06:35 → 2026-09-29 07:40:02, 5606 s, peak 6.17 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