naphthalene+OCH3+CF3 C12H9F3O

B_62b726b2a6 · SMILES COc1cccc2ccc(C(F)(F)F)cc12 · InChIKey MIGLABBUZWNZIP-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1341 cm⁻¹ (7.5 µm), 363 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 — 2026-09-30, ubuntu-32gb-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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	30.3	0.00	61.5	+31.2
2	72.4	0.17	84.9	+12.5
3	85.5	4.31	110.9	+25.5
4	119.4	0.20	125.9	+6.5
5	164.6	1.28	177.7	+13.0
6	183.0	0.17	195.3	+12.3
7	223.2	2.60	229.8	+6.6
8	237.7	0.11	247.4	+9.6
9	282.5	1.63	285.0	+2.4
10	287.1	0.46	293.5	+6.4
11	324.3	1.16	330.1	+5.9
12	380.1	1.20	387.1	+7.1
13	403.8	0.42	408.1	+4.3
14	435.2	1.46	444.3	+9.1
15	477.0	4.38	482.0	+5.0
16	501.9	0.02	510.6	+8.7
17	516.7	6.27	520.0	+3.3
18	570.6	0.21	581.0	+10.4
19	578.1	3.29	583.2	+5.1
20	589.2	11.99	594.4	+5.2
21	601.9	6.43	611.6	+9.7
22	629.4	2.71	633.4	+4.0
23	699.8	1.12	715.2	+15.4
24	735.2	11.65	740.9	+5.7
25	738.9	10.16	744.8	+5.9
26	759.5	15.96	767.4	+7.8
27	800.7	2.52	815.8	+15.1
28	844.6	55.21	862.3	+17.6
29	864.9	6.87	871.0	+6.1
30	877.6	1.93	898.9	+21.3
31	891.5	8.75	900.6	+9.1
32	940.1	14.66	957.4	+17.3
33	961.9	0.11	990.8	+28.9
34	971.9	1.27	1001.1	+29.3
35	1025.9	39.12	1039.2	+13.3
36	1091.2	47.81	1098.1	+6.9
37	1105.5	27.19	1111.3	+5.8
38	1145.1	101.52	1154.7	+9.6
39	1178.6	244.25	1177.6	-1.0
40	1185.1	1.29	1190.5	+5.4
41	1186.2	32.85	1203.9	+17.8
42	1204.6	86.89	1209.2	+4.6
43	1208.7	79.93	1218.2	+9.5
44	1229.1	17.96	1232.3	+3.2
45	1254.4	20.10	1250.9	-3.5
46	1276.8	107.58	1282.3	+5.5
47	1313.6	152.09	1322.1	+8.4
48	1340.8	363.37	1360.8	+20.0
49	1381.4	9.48	1382.6	+1.2
50	1422.5	22.36	1428.1	+5.6
51	1427.9	86.63	1429.9	+2.0
52	1485.4	22.87	1494.9	+9.5
53	1501.6	14.26	1511.7	+10.1
54	1520.3	6.16	1528.0	+7.8
55	1522.4	69.25	1537.0	+14.5
56	1536.1	6.05	1547.2	+11.1
57	1563.9	2.52	1592.0	+28.1
58	1635.0	78.41	1665.8	+30.7
59	1661.6	14.87	1689.0	+27.5
60	1690.7	22.66	1735.6	+44.9
61	3031.2	57.41	3066.8	+35.7
62	3092.7	38.58	3140.7	+47.9
63	3163.3	19.98	3206.3	+43.0
64	3186.8	2.64	3230.4	+43.6
65	3190.1	4.91	3232.9	+42.8
66	3204.4	27.26	3247.6	+43.2
67	3215.3	11.80	3258.0	+42.8
68	3231.2	11.66	3275.5	+44.4
69	3253.2	0.37	3297.6	+44.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 21 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-hel1-16, 2026-09-29 22:50:48 → 2026-09-30 00:18:56, 5288 s, peak 5.61 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