carbazole+CN C13H8N2

A2_33d8ee2f2f · SMILES N#Cc1ccc2[nH]c3ccccc3c2c1 · InChIKey APYLNYCULQUSLG-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1274 cm⁻¹ (7.9 µm), 89 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 — 2026-09-22, 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)

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	77.4	0.05	94.5	+17.1
2	115.8	3.47	130.7	+14.9
3	119.5	4.89	131.6	+12.1
4	181.9	2.18	196.2	+14.3
5	230.6	2.06	242.9	+12.4
6	296.0	2.02	307.2	+11.2
7	311.3	2.14	328.0	+16.7
8	375.4	2.73	378.0	+2.5
9	378.1	92.31	414.2	+36.1
10	431.4	5.86	441.2	+9.8
11	452.3	0.47	458.9	+6.6
12	479.8	1.88	486.9	+7.0
13	504.5	0.52	512.1	+7.6
14	506.6	1.76	523.9	+17.3
15	577.4	7.39	591.5	+14.1
16	579.9	0.45	592.5	+12.6
17	628.4	2.97	633.6	+5.3
18	632.6	15.70	645.0	+12.4
19	650.7	4.32	655.5	+4.8
20	729.0	2.72	734.4	+5.3
21	745.8	16.37	762.9	+17.1
22	762.4	32.94	781.1	+18.7
23	788.0	1.20	803.2	+15.2
24	822.3	4.41	830.0	+7.7
25	823.8	30.65	841.0	+17.2
26	863.0	0.00	877.7	+14.7
27	870.3	1.70	886.2	+15.9
28	910.8	7.60	922.8	+12.0
29	913.8	2.09	936.1	+22.4
30	931.3	0.53	964.8	+33.6
31	945.3	0.42	973.0	+27.7
32	973.1	0.00	1005.7	+32.6
33	1035.9	0.35	1044.2	+8.3
34	1051.5	2.80	1058.0	+6.5
35	1139.7	2.96	1146.3	+6.6
36	1167.5	16.16	1168.5	+1.0
37	1184.9	4.39	1181.1	-3.8
38	1198.8	2.52	1210.0	+11.2
39	1244.3	12.36	1250.5	+6.2
40	1251.2	4.20	1258.7	+7.5
41	1273.8	89.34	1281.2	+7.4
42	1324.8	13.03	1316.3	-8.5
43	1329.4	6.96	1337.8	+8.4
44	1362.2	40.32	1348.2	-14.0
45	1384.7	20.78	1368.2	-16.5
46	1445.0	23.47	1449.2	+4.2
47	1486.0	10.18	1502.8	+16.8
48	1508.0	15.94	1523.5	+15.5
49	1522.0	52.46	1543.0	+20.9
50	1542.8	37.55	1561.7	+18.9
51	1625.1	0.96	1655.7	+30.7
52	1637.7	3.17	1670.5	+32.8
53	1662.2	79.15	1697.0	+34.8
54	1681.2	8.32	1726.0	+44.8
55	2342.1	80.66	2381.8	+39.8
56	3186.8	1.34	3229.5	+42.6
57	3192.9	1.84	3235.4	+42.6
58	3199.7	6.12	3242.4	+42.7
59	3202.8	27.21	3245.5	+42.7
60	3214.1	4.21	3256.5	+42.4
61	3214.7	25.05	3257.3	+42.6
62	3223.2	4.55	3265.9	+42.7
63	3660.4	62.90	3706.9	+46.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-22 06:01:46 → 2026-09-22 07:12:59, 4272 s, peak 5.17 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