indole C8H7N

A_76e053ce6a · SMILES c1ccc2[nH]ccc2c1 · InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N

Cheap level done analytic check agrees

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

42 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	215.7	227.9	+12.2
2	246.5	257.3	+10.7
3	367.0	408.0	+41.0
4	403.0	417.1	+14.1
5	433.6	442.2	+8.5
6	552.5	555.3	+2.8
7	585.1	599.1	+13.9
8	617.2	621.7	+4.5
9	617.7	631.8	+14.1
10	727.6	741.0	+13.4
11	754.6	768.1	+13.6
12	777.0	783.4	+6.4
13	783.9	800.1	+16.3
14	849.2	877.2	+28.0
15	860.2	887.8	+27.6
16	886.3	892.9	+6.7
17	910.8	915.5	+4.8
18	921.9	957.4	+35.6
19	965.9	996.7	+30.8
20	1042.4	1052.0	+9.6
21	1098.5	1102.0	+3.5
22	1116.8	1124.8	+8.0
23	1151.6	1155.1	+3.4
24	1184.4	1178.5	-6.0
25	1230.8	1241.4	+10.6
26	1278.3	1284.3	+6.0
27	1311.2	1323.7	+12.5
28	1381.0	1359.9	-21.0
29	1396.3	1404.2	+7.9
30	1463.2	1481.3	+18.1
31	1499.0	1511.3	+12.3
32	1541.8	1558.8	+17.0
33	1570.3	1590.5	+20.3
34	1635.2	1666.4	+31.2
35	1676.8	1714.9	+38.1
36	3178.2	3221.6	+43.4
37	3184.7	3228.3	+43.6
38	3195.2	3238.6	+43.4
39	3206.9	3250.0	+43.1
40	3257.4	3297.7	+40.2
41	3277.3	3318.0	+40.6
42	3669.6	3716.8	+47.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-18, ubuntu-32gb-hel1-2
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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-18 17:11:07 → 2026-09-18 17:27:37, 989 s, peak 2.61 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest