phenanthrene+Cl C14H9Cl

A2_0a2c2f12b8 · SMILES Clc1ccc2ccc3ccccc3c2c1 · InChIKey BVFJTESUEYBUOL-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

51 infrared-active bands (500–3500 cm⁻¹); the strongest at 855 cm⁻¹ (11.7 µm), 58 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 — 2026-09-20, ubuntu-32gb-hel1-11
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)

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	68.5	0.05	79.9	+11.4
2	102.7	0.63	115.8	+13.0
3	156.1	0.15	162.8	+6.7
4	164.3	0.15	173.5	+9.2
5	244.6	0.21	256.3	+11.7
6	290.6	1.16	301.9	+11.2
7	316.8	0.16	323.0	+6.2
8	348.9	3.14	353.9	+5.0
9	417.1	0.03	428.0	+10.9
10	428.4	3.15	431.8	+3.4
11	440.5	4.29	447.0	+6.5
12	471.3	2.24	475.6	+4.3
13	518.7	3.97	529.9	+11.1
14	530.6	1.42	534.3	+3.7
15	566.1	2.15	574.0	+7.9
16	605.7	2.59	624.4	+18.7
17	632.5	17.25	637.3	+4.7
18	643.1	3.14	647.8	+4.7
19	718.1	1.99	732.3	+14.2
20	729.4	0.45	735.0	+5.7
21	751.6	4.52	759.9	+8.3
22	759.1	30.06	769.8	+10.7
23	796.5	2.04	808.4	+11.9
24	807.2	0.38	822.6	+15.4
25	854.9	58.33	870.6	+15.8
26	866.2	32.83	875.8	+9.6
27	877.7	9.94	898.9	+21.2
28	884.1	2.89	900.8	+16.6
29	892.8	4.46	901.6	+8.8
30	946.9	2.49	975.4	+28.5
31	957.6	0.69	987.5	+30.0
32	975.0	0.00	1008.2	+33.2
33	988.0	0.02	1019.3	+31.3
34	1033.3	19.86	1042.7	+9.4
35	1070.8	3.10	1078.4	+7.5
36	1114.1	21.40	1122.9	+8.8
37	1130.4	22.17	1140.6	+10.2
38	1179.3	2.41	1164.8	-14.5
39	1187.8	0.32	1181.7	-6.1
40	1199.1	1.55	1199.2	+0.1
41	1234.1	1.49	1222.2	-11.9
42	1252.6	0.31	1257.4	+4.8
43	1273.3	6.34	1280.6	+7.2
44	1303.5	1.37	1305.5	+2.0
45	1324.4	1.04	1330.1	+5.6
46	1381.3	0.08	1360.8	-20.5
47	1388.9	4.65	1385.8	-3.1
48	1439.4	2.93	1453.9	+14.6
49	1467.5	6.91	1478.3	+10.8
50	1472.0	1.65	1484.8	+12.8
51	1497.7	23.43	1509.5	+11.8
52	1550.3	28.55	1574.9	+24.7
53	1568.2	9.12	1595.0	+26.8
54	1618.4	0.93	1651.4	+33.0
55	1652.6	39.67	1685.1	+32.5
56	1669.5	1.39	1707.3	+37.8
57	1676.1	1.58	1721.2	+45.1
58	3178.1	0.64	3222.4	+44.3
59	3181.1	3.31	3224.2	+43.2
60	3188.2	8.62	3231.7	+43.5
61	3191.4	5.77	3234.6	+43.2
62	3198.4	35.40	3241.5	+43.1
63	3206.0	32.91	3249.1	+43.2
64	3216.1	14.90	3260.1	+44.0
65	3227.5	5.24	3269.8	+42.3
66	3240.8	4.61	3286.1	+45.4

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: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-11, 2026-09-20 08:57:14 → 2026-09-20 10:28:29, 5475 s, peak 5.73 GB, deck 97ed2d67c66b
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