naphthalene+CF3+ethynyl C13H7F3

B_2300490ae9 · SMILES C#Cc1cccc2c(C(F)(F)F)cccc12 · InChIKey KIURNDZTEMEIJJ-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 1331 cm⁻¹ (7.5 µm), 266 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-hel1-21
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	36.5	0.01	55.0	+18.6
2	51.6	0.16	74.1	+22.5
3	126.9	0.30	140.6	+13.7
4	133.0	0.18	143.1	+10.1
5	170.2	1.63	178.3	+8.1
6	177.7	1.93	196.5	+18.8
7	206.9	0.82	213.4	+6.5
8	314.1	1.71	320.1	+6.0
9	323.9	0.76	331.4	+7.5
10	325.1	0.99	332.1	+7.0
11	397.9	3.19	407.9	+10.1
12	400.6	0.15	408.6	+7.9
13	458.5	0.85	462.9	+4.4
14	477.3	0.00	489.4	+12.2
15	500.9	3.26	507.6	+6.8
16	502.9	1.15	508.3	+5.4
17	559.2	32.69	567.0	+7.8
18	560.5	3.74	600.8	+40.3
19	591.6	7.48	605.6	+14.0
20	600.2	3.64	609.1	+9.0
21	602.4	4.70	616.0	+13.6
22	607.8	6.59	622.8	+15.0
23	638.3	42.24	682.5	+44.1
24	702.4	0.92	711.9	+9.5
25	706.7	20.75	716.7	+10.0
26	750.3	0.01	756.4	+6.1
27	801.9	3.11	805.9	+4.0
28	812.5	67.14	823.1	+10.6
29	840.9	8.31	848.8	+7.9
30	844.0	3.75	860.0	+16.0
31	873.0	2.61	881.5	+8.5
32	921.5	3.86	949.7	+28.2
33	945.7	2.20	972.4	+26.7
34	981.0	0.07	1010.3	+29.4
35	993.5	1.29	1020.6	+27.1
36	1068.5	42.78	1075.5	+7.0
37	1095.2	18.13	1103.4	+8.2
38	1122.4	25.50	1131.9	+9.6
39	1172.8	251.78	1186.6	+13.9
40	1185.0	56.38	1196.1	+11.1
41	1200.2	114.99	1198.0	-2.1
42	1218.3	7.87	1225.5	+7.3
43	1233.7	42.80	1243.8	+10.0
44	1255.0	2.48	1257.7	+2.7
45	1281.1	62.66	1291.2	+10.1
46	1331.1	266.48	1355.6	+24.5
47	1372.3	6.75	1360.9	-11.4
48	1402.8	1.24	1410.3	+7.5
49	1455.0	4.51	1465.8	+10.7
50	1460.1	4.29	1472.9	+12.8
51	1512.0	5.84	1529.6	+17.6
52	1562.3	19.95	1593.4	+31.0
53	1634.3	12.02	1667.9	+33.6
54	1651.4	1.67	1681.7	+30.2
55	1673.0	0.81	1713.6	+40.6
56	2218.8	0.88	2258.8	+40.0
57	3198.7	10.75	3241.2	+42.4
58	3201.3	4.74	3243.8	+42.5
59	3218.4	11.29	3260.8	+42.4
60	3220.5	5.88	3263.3	+42.8
61	3236.5	4.15	3280.0	+43.5
62	3249.7	2.94	3292.5	+42.8
63	3493.3	87.82	3527.7	+34.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 18 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-28 20:28:41 → 2026-09-28 21:45:18, 4597 s, peak 5.4 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