naphthalene+COOH+ethynyl C13H8O2

B_33d8be45fb · SMILES C#Cc1ccc2ccc(C(=O)O)cc2c1 · InChIKey FPWYOZBHNWGHPQ-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1819 cm⁻¹ (5.5 µm), 400 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-hel1-21
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	55.7	0.90	89.8	+34.2
2	83.2	0.57	99.2	+16.0
3	104.1	0.16	117.9	+13.8
4	109.3	0.02	123.2	+13.8
5	178.3	2.48	194.7	+16.4
6	228.1	0.21	242.3	+14.2
7	244.6	0.03	258.2	+13.6
8	322.4	2.19	326.2	+3.9
9	344.0	0.65	355.4	+11.4
10	391.8	0.00	404.9	+13.1
11	412.9	1.70	417.2	+4.3
12	443.1	5.94	458.1	+15.0
13	489.5	14.45	494.3	+4.8
14	498.5	8.76	507.2	+8.7
15	549.3	43.25	562.4	+13.1
16	551.9	5.94	575.5	+23.6
17	569.3	8.67	612.9	+43.6
18	605.5	37.91	646.6	+41.1
19	625.2	69.61	649.0	+23.8
20	631.6	40.41	656.4	+24.9
21	645.9	3.58	681.3	+35.3
22	663.5	9.22	681.6	+18.1
23	684.5	20.77	692.7	+8.1
24	752.1	17.64	762.5	+10.4
25	761.9	48.46	778.5	+16.7
26	782.2	2.61	795.3	+13.1
27	786.9	0.77	796.7	+9.9
28	828.5	9.86	839.5	+10.9
29	877.1	37.06	890.5	+13.4
30	896.5	3.17	915.7	+19.2
31	943.7	16.05	964.5	+20.8
32	968.7	0.98	977.7	+9.0
33	974.4	0.41	983.5	+9.1
34	975.3	6.01	999.3	+23.9
35	992.8	0.09	1021.6	+28.8
36	1108.5	82.49	1122.1	+13.6
37	1159.4	73.74	1163.8	+4.4
38	1186.1	4.03	1171.1	-15.0
39	1194.5	54.99	1203.2	+8.7
40	1206.8	177.25	1218.8	+12.0
41	1243.0	22.91	1248.3	+5.3
42	1285.2	10.37	1291.4	+6.3
43	1300.8	6.39	1308.5	+7.8
44	1363.0	4.15	1369.1	+6.1
45	1396.2	149.05	1399.9	+3.7
46	1414.7	3.47	1422.6	+7.9
47	1429.8	16.48	1433.3	+3.5
48	1458.5	2.07	1480.1	+21.6
49	1506.3	24.39	1524.1	+17.9
50	1558.3	4.66	1586.6	+28.3
51	1611.9	0.61	1641.0	+29.1
52	1659.4	14.56	1690.1	+30.7
53	1680.4	9.21	1730.2	+49.8
54	1818.7	400.00	1854.2	+35.5
55	2225.2	1.38	2263.5	+38.3
56	3187.7	0.42	3231.5	+43.7
57	3191.4	19.31	3233.8	+42.4
58	3204.5	3.94	3247.7	+43.2
59	3216.9	10.68	3259.3	+42.5
60	3221.3	1.39	3264.8	+43.6
61	3231.2	2.79	3273.9	+42.7
62	3494.4	96.88	3528.8	+34.4
63	3699.6	86.89	3739.4	+39.8

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-hel1-21, 2026-09-29 05:42:41 → 2026-09-29 06:49:06, 3985 s, peak 4.9 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