naphthalene+CF3+vinyl C13H9F3

B_4f6ebdb30b · SMILES C=Cc1cccc2cccc(C(F)(F)F)c12 · InChIKey SVILGTHYSXFWAI-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1166 cm⁻¹ (8.6 µm), 195 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)

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	31.6	0.14	50.6	+19.0
2	97.1	0.04	113.5	+16.5
3	125.1	0.21	136.6	+11.5
4	136.3	0.05	148.3	+12.0
5	184.3	0.68	189.6	+5.3
6	186.3	1.16	197.2	+10.8
7	208.2	1.12	214.3	+6.1
8	292.2	1.42	290.9	-1.3
9	312.6	1.46	315.6	+3.0
10	326.0	0.82	333.4	+7.4
11	348.4	1.30	352.6	+4.1
12	390.9	3.45	393.7	+2.8
13	466.3	0.87	470.8	+4.4
14	482.2	3.41	488.5	+6.3
15	484.0	0.25	493.5	+9.5
16	504.3	1.61	508.3	+4.0
17	536.2	1.81	541.3	+5.1
18	545.3	1.65	550.2	+4.9
19	579.5	1.13	586.9	+7.4
20	594.8	0.40	601.6	+6.8
21	642.0	5.65	647.1	+5.1
22	669.0	2.09	679.4	+10.4
23	710.0	17.40	716.1	+6.1
24	718.2	3.28	723.6	+5.4
25	782.0	19.45	793.4	+11.4
26	787.1	4.85	797.8	+10.6
27	795.5	6.80	803.8	+8.3
28	804.2	0.38	808.2	+4.0
29	846.7	44.20	863.5	+16.8
30	925.8	1.05	944.0	+18.3
31	935.8	36.49	949.6	+13.8
32	938.4	8.24	963.7	+25.3
33	945.7	0.73	966.0	+20.3
34	978.9	0.30	1007.7	+28.8
35	989.8	1.75	1020.1	+30.3
36	1027.5	14.22	1034.6	+7.1
37	1054.4	35.39	1061.8	+7.4
38	1065.5	9.94	1069.0	+3.6
39	1111.2	67.75	1118.1	+6.9
40	1142.0	16.03	1150.6	+8.6
41	1165.9	194.64	1172.2	+6.4
42	1178.1	43.44	1189.0	+10.8
43	1202.6	100.45	1205.4	+2.8
44	1206.3	28.54	1216.3	+10.0
45	1228.6	61.51	1231.8	+3.2
46	1250.0	10.20	1249.7	-0.3
47	1273.8	43.41	1286.9	+13.1
48	1322.5	186.78	1341.1	+18.6
49	1344.3	0.64	1350.8	+6.6
50	1378.0	10.77	1380.8	+2.7
51	1387.4	9.60	1389.5	+2.1
52	1406.5	11.46	1419.0	+12.5
53	1474.0	7.77	1478.0	+4.0
54	1481.4	0.53	1491.7	+10.3
55	1503.0	6.15	1523.7	+20.6
56	1563.6	15.52	1594.1	+30.4
57	1631.4	0.77	1669.5	+38.1
58	1656.3	6.52	1681.7	+25.4
59	1671.0	1.56	1710.0	+39.0
60	1704.5	4.55	1736.2	+31.7
61	3165.4	6.74	3204.2	+38.8
62	3183.9	0.77	3228.1	+44.2
63	3188.0	5.01	3231.4	+43.4
64	3203.3	20.48	3246.3	+43.0
65	3210.6	22.30	3253.0	+42.4
66	3218.6	13.18	3262.3	+43.8
67	3234.3	2.77	3281.6	+47.3
68	3248.2	2.03	3292.7	+44.5
69	3252.3	15.90	3296.4	+44.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 8 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 19:00:41 → 2026-09-29 20:24:10, 5008 s, peak 5.94 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