naphthalene+CHO+vinyl C13H10O

B_05c4a9ce65 · SMILES C=Cc1ccc2ccccc2c1C=O · InChIKey QAMVRQIZKGCYOX-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1769 cm⁻¹ (5.7 µm), 210 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	60.8	3.19	76.0	+15.2
2	102.6	0.06	113.2	+10.6
3	109.9	1.79	127.4	+17.5
4	170.5	0.74	183.9	+13.4
5	203.3	0.32	215.6	+12.3
6	234.5	6.42	245.7	+11.2
7	275.1	0.07	279.6	+4.6
8	321.2	6.89	333.6	+12.3
9	364.9	1.35	370.9	+6.0
10	371.3	0.57	375.1	+3.8
11	421.4	1.85	430.0	+8.6
12	468.6	0.82	475.3	+6.7
13	486.5	6.08	494.0	+7.5
14	534.6	3.51	539.4	+4.8
15	543.2	1.93	549.3	+6.2
16	566.2	0.46	572.7	+6.5
17	611.5	13.51	619.0	+7.5
18	645.4	2.05	654.6	+9.3
19	718.1	8.33	725.7	+7.6
20	724.9	8.27	735.2	+10.4
21	731.8	0.77	738.2	+6.3
22	775.7	26.24	784.3	+8.6
23	801.0	1.80	815.7	+14.8
24	851.3	41.90	864.2	+13.0
25	874.6	4.66	882.8	+8.3
26	896.4	1.68	909.8	+13.4
27	956.1	28.21	969.0	+12.9
28	960.8	11.93	985.1	+24.3
29	966.5	1.06	993.2	+26.7
30	981.2	2.00	1008.3	+27.1
31	1011.0	0.56	1035.5	+24.5
32	1022.4	1.61	1042.9	+20.6
33	1028.7	17.43	1046.0	+17.3
34	1060.7	0.97	1069.3	+8.6
35	1077.4	30.31	1089.7	+12.3
36	1113.4	4.14	1123.0	+9.7
37	1179.2	6.38	1168.8	-10.4
38	1187.8	6.17	1187.6	-0.2
39	1212.2	22.61	1218.8	+6.6
40	1224.7	0.82	1233.1	+8.4
41	1254.2	8.53	1256.9	+2.6
42	1303.9	2.86	1310.8	+7.0
43	1343.1	6.86	1349.7	+6.5
44	1369.1	11.67	1375.9	+6.8
45	1403.8	9.47	1411.9	+8.1
46	1411.4	11.31	1414.0	+2.6
47	1462.3	10.44	1468.6	+6.3
48	1469.3	3.36	1477.0	+7.7
49	1480.3	13.47	1493.3	+13.0
50	1512.4	4.98	1528.3	+15.9
51	1558.5	26.78	1586.0	+27.6
52	1603.7	3.47	1637.5	+33.8
53	1649.3	29.80	1680.0	+30.7
54	1672.5	2.98	1715.7	+43.2
55	1703.7	5.89	1736.5	+32.8
56	1769.1	209.60	1803.6	+34.5
57	2984.5	66.40	3038.4	+53.9
58	3148.8	14.65	3193.3	+44.5
59	3171.1	4.08	3210.8	+39.6
60	3178.5	1.04	3222.5	+44.0
61	3181.2	4.34	3224.1	+42.8
62	3191.6	16.86	3234.4	+42.8
63	3199.3	28.82	3242.2	+42.9
64	3207.5	31.93	3249.8	+42.3
65	3251.8	13.76	3295.6	+43.8
66	3267.9	7.69	3312.8	+44.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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 12:18:59 → 2026-09-27 13:25:44, 4005 s, peak 5.04 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