naphthalene+COOH+ethynyl C13H8O2

B_79345b8b34 · SMILES C#Cc1cccc2c(C(=O)O)cccc12 · InChIKey PBLRRQVVWAHEKS-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 1803 cm⁻¹ (5.5 µm), 253 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

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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	27.1	1.00	66.0	+38.9
2	58.6	0.04	79.9	+21.3
3	132.3	0.41	143.4	+11.0
4	148.6	0.27	162.4	+13.8
5	178.8	1.84	196.5	+17.7
6	221.8	3.06	228.8	+7.0
7	222.2	2.56	234.0	+11.8
8	349.2	0.87	355.8	+6.5
9	352.8	4.74	362.5	+9.6
10	376.6	0.39	391.9	+15.3
11	432.5	0.72	439.5	+7.0
12	464.7	0.49	469.0	+4.2
13	476.2	0.83	487.6	+11.4
14	483.6	0.53	497.3	+13.6
15	554.8	45.38	561.2	+6.4
16	556.3	3.48	591.7	+35.4
17	585.4	2.56	601.5	+16.2
18	588.1	40.39	616.6	+28.4
19	607.4	35.59	624.1	+16.7
20	608.3	13.24	641.6	+33.3
21	636.5	45.02	674.8	+38.3
22	673.6	35.91	688.6	+15.1
23	675.5	78.76	695.3	+19.8
24	756.6	2.09	765.3	+8.7
25	770.3	38.25	789.4	+19.1
26	803.4	1.17	806.6	+3.3
27	822.6	58.94	835.2	+12.6
28	854.9	0.55	866.8	+11.9
29	856.4	2.20	870.2	+13.8
30	871.6	1.49	880.2	+8.6
31	938.5	0.12	963.7	+25.2
32	957.8	0.00	981.5	+23.6
33	997.3	0.25	1025.5	+28.2
34	1003.3	1.10	1034.1	+30.9
35	1084.4	36.62	1092.3	+7.9
36	1099.6	34.79	1107.3	+7.7
37	1131.7	43.34	1139.4	+7.6
38	1184.4	241.45	1183.7	-0.8
39	1206.3	132.97	1210.5	+4.1
40	1212.8	34.82	1231.3	+18.6
41	1241.1	24.68	1240.9	-0.2
42	1251.2	8.30	1254.5	+3.3
43	1281.7	3.70	1292.1	+10.4
44	1364.8	26.14	1354.2	-10.6
45	1378.7	70.74	1391.8	+13.1
46	1398.3	9.13	1409.7	+11.4
47	1448.2	0.70	1456.5	+8.3
48	1451.5	16.25	1467.3	+15.8
49	1507.7	9.05	1524.3	+16.6
50	1560.3	39.58	1591.0	+30.7
51	1629.1	21.05	1664.7	+35.6
52	1640.1	8.01	1667.0	+26.9
53	1661.9	8.03	1703.1	+41.2
54	1802.9	252.52	1837.9	+35.0
55	2219.0	1.96	2258.7	+39.8
56	3195.6	13.53	3237.9	+42.3
57	3200.2	6.63	3242.7	+42.6
58	3216.7	14.45	3259.3	+42.6
59	3220.3	5.97	3263.6	+43.4
60	3246.0	1.72	3289.1	+43.1
61	3275.1	12.98	3319.2	+44.1
62	3493.5	89.93	3528.0	+34.5
63	3701.7	90.49	3741.8	+40.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-30 08:17:19 → 2026-09-30 09:26:45, 4166 s, peak 5.05 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