naphthalene+CH3+ethynyl C13H10

B_42bc62737c · SMILES C#Cc1ccc2cccc(C)c2c1 · InChIKey REQIETOEOZIKMV-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 3495 cm⁻¹ (2.9 µm), 93 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-hel1-16
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	81.1	0.10	92.2	+11.1
2	123.5	0.30	136.3	+12.8
3	151.6	1.47	158.6	+7.0
4	179.9	0.60	198.6	+18.7
5	202.0	0.08	215.8	+13.8
6	262.8	0.31	270.0	+7.2
7	277.9	0.47	283.2	+5.4
8	391.0	0.36	394.8	+3.9
9	409.9	3.91	421.2	+11.3
10	431.5	0.35	437.8	+6.3
11	440.3	0.07	455.2	+14.9
12	519.1	0.08	523.2	+4.1
13	536.2	2.18	540.2	+4.1
14	540.0	27.06	553.9	+13.9
15	551.8	5.67	573.8	+22.0
16	562.5	2.04	574.1	+11.6
17	569.8	17.69	627.0	+57.1
18	626.1	43.17	669.9	+43.7
19	674.4	0.04	689.1	+14.7
20	691.6	0.22	696.5	+4.9
21	726.4	1.50	732.8	+6.4
22	770.8	11.47	780.9	+10.1
23	796.4	0.27	811.0	+14.6
24	851.8	43.99	869.8	+18.0
25	868.0	0.29	875.9	+7.9
26	905.9	12.85	926.4	+20.5
27	913.9	2.73	929.3	+15.4
28	919.7	4.81	937.1	+17.4
29	967.2	0.22	998.7	+31.5
30	978.0	0.71	1009.1	+31.1
31	1005.9	2.45	1010.7	+4.9
32	1077.7	2.12	1085.5	+7.7
33	1084.5	0.21	1091.1	+6.6
34	1108.8	2.47	1109.5	+0.7
35	1184.2	1.15	1174.4	-9.9
36	1193.9	4.15	1195.0	+1.2
37	1213.8	0.54	1230.5	+16.6
38	1247.5	2.49	1234.1	-13.4
39	1281.9	1.45	1288.7	+6.8
40	1302.2	4.30	1308.4	+6.1
41	1366.7	0.68	1366.4	-0.2
42	1412.5	0.19	1417.7	+5.1
43	1424.8	7.19	1422.0	-2.8
44	1444.6	0.86	1455.0	+10.4
45	1482.9	4.01	1501.0	+18.1
46	1492.3	4.69	1508.1	+15.8
47	1514.7	6.79	1518.4	+3.7
48	1531.8	5.51	1541.0	+9.2
49	1551.0	10.00	1577.6	+26.6
50	1627.3	2.81	1661.7	+34.4
51	1657.3	10.12	1684.9	+27.6
52	1676.9	0.58	1724.0	+47.1
53	2222.7	4.23	2261.3	+38.6
54	3040.7	24.51	3077.0	+36.4
55	3090.6	18.53	3141.9	+51.3
56	3128.6	18.11	3176.1	+47.5
57	3178.3	4.82	3221.9	+43.6
58	3183.2	2.53	3227.1	+43.9
59	3186.5	27.53	3229.7	+43.2
60	3204.6	36.03	3247.5	+42.9
61	3215.6	13.50	3258.2	+42.6
62	3224.6	3.66	3269.1	+44.5
63	3495.1	93.18	3529.7	+34.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-16, 2026-09-29 08:09:20 → 2026-09-29 09:03:34, 3253 s, peak 4.3 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