phenanthrene+CONH2 C15H11NO

A2_09d0b3be91 · SMILES NC(=O)c1cccc2ccc3ccccc3c12 · InChIKey UEUACIVGVQMCNP-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1781 cm⁻¹ (5.6 µm), 302 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-hel1-9
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)

78 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	49.1	10.40	76.3	+27.2
2	77.1	4.55	98.4	+21.3
3	97.5	0.16	109.7	+12.2
4	146.7	2.06	162.0	+15.3
5	167.9	2.06	177.0	+9.2
6	219.1	1.18	227.5	+8.4
7	237.1	3.71	244.3	+7.2
8	282.4	0.88	293.0	+10.6
9	324.5	8.18	330.6	+6.0
10	340.0	209.34	366.6	+26.6
11	365.0	45.87	391.4	+26.4
12	420.6	1.14	427.0	+6.4
13	422.7	2.90	433.2	+10.5
14	478.0	1.25	486.2	+8.1
15	495.4	2.37	507.0	+11.6
16	510.1	1.35	515.2	+5.1
17	526.7	2.55	535.6	+8.9
18	557.0	3.75	563.2	+6.3
19	563.2	12.87	576.8	+13.6
20	579.7	1.04	593.5	+13.8
21	615.0	24.67	626.8	+11.8
22	649.5	0.79	658.8	+9.3
23	684.3	8.64	693.6	+9.3
24	727.2	1.22	732.7	+5.5
25	735.1	8.81	749.9	+14.8
26	759.9	43.72	771.5	+11.6
27	780.5	7.55	796.6	+16.0
28	792.7	1.32	801.5	+8.9
29	794.7	2.80	810.5	+15.8
30	815.6	8.47	831.0	+15.4
31	851.0	32.86	862.4	+11.4
32	857.4	10.94	872.2	+14.8
33	890.6	5.37	910.2	+19.6
34	928.1	1.44	950.8	+22.7
35	961.4	0.87	985.4	+24.0
36	970.2	0.87	991.5	+21.3
37	976.0	0.39	1004.2	+28.2
38	982.6	0.60	1014.3	+31.6
39	994.1	0.14	1022.0	+27.9
40	1014.2	1.13	1026.1	+11.9
41	1077.1	1.76	1086.9	+9.7
42	1105.4	4.30	1118.6	+13.2
43	1123.3	1.40	1129.8	+6.5
44	1144.7	4.57	1155.2	+10.5
45	1186.2	1.64	1167.7	-18.5
46	1187.6	0.08	1191.8	+4.2
47	1200.2	2.55	1203.2	+3.0
48	1235.1	7.22	1230.3	-4.8
49	1240.0	2.47	1246.6	+6.7
50	1255.4	1.20	1259.3	+3.8
51	1296.2	4.43	1302.3	+6.0
52	1326.8	28.23	1337.8	+11.0
53	1365.4	33.07	1353.7	-11.7
54	1371.9	98.33	1366.6	-5.3
55	1381.7	0.97	1397.1	+15.4
56	1434.3	4.99	1452.6	+18.3
57	1464.8	3.60	1475.0	+10.2
58	1484.4	1.74	1503.7	+19.3
59	1498.5	10.72	1510.3	+11.8
60	1545.5	2.87	1570.0	+24.4
61	1576.3	3.63	1605.1	+28.8
62	1622.3	1.37	1655.0	+32.7
63	1642.0	93.22	1660.8	+18.8
64	1647.6	1.78	1680.9	+33.3
65	1666.5	4.15	1700.7	+34.2
66	1675.9	2.31	1717.5	+41.5
67	1781.1	302.25	1812.7	+31.5
68	3177.8	0.50	3222.2	+44.5
69	3180.2	4.55	3223.6	+43.4
70	3183.6	3.64	3226.7	+43.1
71	3192.3	8.43	3235.4	+43.1
72	3197.5	33.05	3241.0	+43.4
73	3202.3	21.49	3245.3	+42.9
74	3208.2	33.05	3251.0	+42.8
75	3216.9	13.95	3259.7	+42.8
76	3241.8	3.60	3287.0	+45.2
77	3578.1	29.36	3626.7	+48.5
78	3704.4	26.16	3752.6	+48.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 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-hel1-9, 2026-09-20 11:34:53 → 2026-09-20 13:38:08, 7394 s, peak 7.07 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