naphthalene+COOH+ethynyl C13H8O2

B_791b9e4efc · SMILES C#Cc1ccc2cccc(C(=O)O)c2c1 · InChIKey ZPBZRIPGGXCCOU-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1151 cm⁻¹ (8.7 µm), 283 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	28.7	1.06	82.6	+53.8
2	71.9	0.18	86.9	+15.0
3	110.3	0.85	126.4	+16.1
4	125.0	1.01	140.7	+15.7
5	190.6	0.21	204.0	+13.4
6	223.4	0.68	238.6	+15.2
7	241.1	0.07	255.2	+14.2
8	341.7	1.50	352.0	+10.3
9	358.4	1.89	362.6	+4.2
10	394.6	4.54	408.8	+14.2
11	414.7	0.71	418.5	+3.8
12	435.4	0.40	450.6	+15.1
13	474.0	1.30	480.8	+6.8
14	510.8	0.20	522.0	+11.2
15	550.3	1.96	570.9	+20.6
16	559.6	2.63	571.6	+12.0
17	572.0	72.38	581.8	+9.8
18	576.7	3.28	642.6	+65.9
19	612.1	60.19	651.1	+39.0
20	625.9	37.42	652.8	+26.9
21	643.3	76.16	679.2	+35.9
22	675.0	19.47	694.5	+19.4
23	693.7	0.08	698.6	+4.9
24	727.1	17.01	736.7	+9.6
25	762.8	38.10	778.4	+15.7
26	768.7	6.96	783.5	+14.7
27	816.9	9.97	830.3	+13.4
28	860.1	34.37	873.9	+13.8
29	864.9	2.68	875.0	+10.1
30	908.6	7.22	917.5	+8.9
31	949.2	12.37	965.4	+16.2
32	949.8	1.64	973.4	+23.6
33	971.1	0.15	997.6	+26.5
34	991.1	0.95	1022.9	+31.9
35	1023.3	5.18	1033.5	+10.1
36	1113.1	2.69	1118.2	+5.1
37	1151.3	283.25	1160.9	+9.6
38	1186.0	18.27	1177.8	-8.2
39	1197.8	2.29	1203.7	+6.0
40	1210.3	198.15	1232.2	+21.9
41	1246.7	31.52	1244.6	-2.1
42	1263.9	2.20	1274.8	+10.9
43	1301.4	6.92	1307.3	+5.9
44	1362.5	11.72	1361.4	-1.1
45	1381.8	81.25	1394.4	+12.7
46	1406.8	6.83	1407.7	+0.9
47	1419.9	1.85	1427.1	+7.2
48	1481.5	27.59	1501.2	+19.7
49	1497.5	8.21	1513.6	+16.1
50	1549.6	21.42	1576.1	+26.6
51	1616.9	32.81	1651.1	+34.2
52	1651.3	15.26	1678.5	+27.1
53	1672.4	14.37	1718.9	+46.5
54	1804.3	217.46	1839.8	+35.6
55	2224.7	0.11	2262.9	+38.2
56	3183.4	0.27	3227.5	+44.0
57	3187.6	12.87	3230.3	+42.8
58	3208.1	22.16	3250.6	+42.6
59	3217.4	12.45	3259.8	+42.3
60	3245.2	1.76	3288.3	+43.1
61	3278.1	12.16	3323.2	+45.1
62	3495.1	87.96	3529.5	+34.4
63	3701.2	85.03	3741.1	+40.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-16, 2026-09-30 07:08:26 → 2026-09-30 08:17:18, 4132 s, peak 4.99 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