naphthalene+COOH+ethynyl C13H8O2

B_3073cf440f · SMILES C#Cc1ccc2c(C(=O)O)cccc2c1 · InChIKey BWLLTHWGXJNEOO-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1803 cm⁻¹ (5.5 µm), 350 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-hel1-14
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	21.1	1.51	72.8	+51.8
2	64.6	0.02	78.2	+13.7
3	114.2	0.62	132.8	+18.6
4	120.0	0.10	135.6	+15.6
5	214.7	0.94	224.3	+9.6
6	219.0	0.94	230.9	+11.9
7	228.5	0.78	242.0	+13.5
8	332.4	4.86	342.5	+10.1
9	357.9	2.64	364.1	+6.2
10	394.6	3.86	405.6	+11.0
11	401.0	1.12	411.2	+10.2
12	438.2	0.02	451.4	+13.2
13	499.4	0.93	510.0	+10.5
14	520.3	2.98	532.9	+12.6
15	532.2	0.88	538.5	+6.3
16	548.5	31.97	568.8	+20.3
17	571.4	14.49	584.2	+12.8
18	573.9	13.32	631.2	+57.3
19	629.0	47.58	645.5	+16.5
20	636.7	40.54	666.3	+29.6
21	639.8	70.21	678.7	+39.0
22	662.2	9.12	684.3	+22.1
23	693.4	12.46	700.5	+7.2
24	730.7	20.51	740.1	+9.4
25	766.7	28.97	783.1	+16.4
26	770.7	30.76	788.4	+17.7
27	829.0	11.92	842.7	+13.7
28	844.3	1.89	852.3	+8.0
29	853.6	26.95	868.1	+14.5
30	906.2	19.34	935.9	+29.7
31	947.5	10.31	958.9	+11.4
32	963.0	0.39	988.5	+25.5
33	983.8	0.08	1012.4	+28.6
34	998.0	1.19	1023.2	+25.2
35	1016.5	0.80	1025.9	+9.4
36	1101.6	56.42	1111.4	+9.8
37	1161.0	75.94	1173.3	+12.3
38	1196.9	8.03	1195.9	-1.0
39	1201.0	53.64	1205.0	+4.0
40	1213.0	106.35	1226.1	+13.1
41	1236.5	48.66	1238.3	+1.8
42	1264.6	30.74	1277.3	+12.7
43	1297.8	4.82	1309.4	+11.6
44	1379.3	40.20	1379.2	-0.1
45	1389.3	3.12	1388.7	-0.5
46	1405.1	18.35	1416.6	+11.5
47	1409.3	42.89	1429.6	+20.3
48	1470.7	1.23	1485.7	+15.0
49	1510.7	11.02	1526.5	+15.9
50	1547.9	30.84	1578.3	+30.4
51	1619.5	33.48	1652.8	+33.3
52	1647.9	0.74	1676.8	+28.8
53	1675.2	0.82	1722.1	+46.9
54	1803.3	349.59	1836.7	+33.4
55	2225.8	1.48	2263.8	+37.9
56	3186.3	3.03	3229.8	+43.4
57	3202.3	5.48	3245.9	+43.6
58	3209.3	24.45	3251.4	+42.2
59	3209.9	3.05	3252.4	+42.5
60	3234.1	2.02	3277.4	+43.3
61	3281.9	3.78	3326.6	+44.7
62	3494.6	95.68	3529.0	+34.3
63	3681.6	76.93	3722.3	+40.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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-hel1-14, 2026-09-29 04:35:36 → 2026-09-29 05:55:37, 4800 s, peak 5.21 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