naphthalene+OCH3+ethynyl C13H10O

B_17d7a02950 · SMILES C#Cc1cc2ccccc2cc1OC · InChIKey YXVYWMOPQGYITA-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

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1301 cm⁻¹ (7.7 µm), 96 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 — 2026-09-27, 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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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	79.7	1.25	95.7	+15.9
2	88.5	2.56	106.9	+18.4
3	127.7	0.83	143.5	+15.8
4	136.8	1.35	147.2	+10.3
5	196.4	1.24	206.2	+9.8
6	222.0	0.00	229.9	+8.0
7	251.6	0.01	257.0	+5.5
8	318.7	0.33	330.0	+11.3
9	345.9	1.54	353.3	+7.4
10	391.8	0.28	400.8	+9.0
11	395.3	0.25	407.3	+12.0
12	414.9	2.22	426.5	+11.6
13	480.7	6.57	488.6	+7.9
14	486.6	9.63	492.1	+5.5
15	505.3	0.57	527.0	+21.8
16	549.5	35.38	577.4	+27.9
17	568.8	10.87	633.6	+64.8
18	622.4	26.03	639.8	+17.4
19	628.7	12.28	640.5	+11.8
20	638.0	6.17	659.3	+21.3
21	654.4	3.14	685.6	+31.2
22	716.8	0.00	736.4	+19.6
23	754.7	6.46	761.2	+6.5
24	762.2	21.25	772.3	+10.1
25	767.7	5.13	781.0	+13.3
26	844.2	7.83	853.1	+8.9
27	848.4	18.46	861.3	+12.9
28	879.3	22.06	898.3	+19.0
29	914.0	9.94	933.6	+19.6
30	926.5	1.10	935.7	+9.3
31	953.1	4.72	985.0	+31.9
32	985.7	0.00	1017.0	+31.3
33	1052.2	3.98	1061.8	+9.5
34	1057.5	20.06	1075.9	+18.5
35	1140.8	37.78	1155.1	+14.3
36	1185.5	0.84	1167.5	-18.0
37	1187.2	19.79	1189.3	+2.1
38	1188.8	4.75	1198.7	+9.9
39	1215.3	18.54	1214.5	-0.9
40	1235.4	48.04	1237.8	+2.5
41	1273.9	22.43	1276.0	+2.2
42	1300.9	96.42	1305.3	+4.4
43	1304.2	64.15	1310.0	+5.8
44	1367.8	22.64	1379.5	+11.7
45	1411.5	17.07	1405.4	-6.0
46	1422.6	17.96	1425.8	+3.2
47	1481.2	44.77	1491.6	+10.4
48	1502.0	21.73	1517.3	+15.3
49	1520.2	6.04	1530.0	+9.8
50	1524.7	82.94	1534.7	+10.0
51	1534.9	7.26	1543.5	+8.5
52	1551.4	19.94	1578.2	+26.8
53	1621.2	1.93	1652.2	+31.0
54	1656.8	55.02	1686.1	+29.3
55	1680.7	46.59	1728.8	+48.1
56	2225.3	2.13	2263.1	+37.8
57	3027.8	50.31	3063.8	+36.0
58	3087.9	40.75	3135.9	+48.0
59	3162.2	23.05	3205.1	+42.9
60	3176.7	5.92	3220.3	+43.6
61	3181.7	0.22	3225.4	+43.7
62	3194.9	27.19	3238.3	+43.3
63	3202.1	10.42	3245.4	+43.3
64	3208.9	35.35	3251.7	+42.8
65	3217.4	10.21	3262.6	+45.2
66	3496.3	88.01	3531.0	+34.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-27 06:06:17 → 2026-09-27 07:10:50, 3872 s, peak 4.84 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