benzofuran C8H6O

A_fead28d796 · SMILES c1ccc2occc2c1 · InChIKey IANQTJSKSUMEQM-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)

39 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	221.3	233.4	+12.1
2	256.3	265.2	+9.0
3	408.1	413.7	+5.6
4	432.6	441.4	+8.8
5	549.1	551.9	+2.8
6	583.0	596.6	+13.6
7	598.3	613.0	+14.7
8	620.6	624.7	+4.1
9	747.9	758.4	+10.5
10	762.8	777.3	+14.5
11	780.2	788.3	+8.0
12	782.4	799.5	+17.1
13	857.2	877.6	+20.4
14	867.6	886.6	+19.0
15	870.7	897.4	+26.7
16	913.2	918.3	+5.0
17	932.8	965.0	+32.3
18	973.4	1003.5	+30.1
19	1039.3	1048.4	+9.1
20	1070.2	1078.8	+8.6
21	1131.7	1137.7	+5.9
22	1165.1	1167.2	+2.1
23	1184.5	1181.8	-2.8
24	1205.5	1216.3	+10.8
25	1288.6	1304.9	+16.3
26	1302.2	1306.4	+4.2
27	1375.1	1359.1	-16.0
28	1405.4	1401.0	-4.4
29	1497.4	1511.5	+14.1
30	1523.0	1538.7	+15.7
31	1594.0	1617.6	+23.6
32	1643.4	1676.5	+33.1
33	1671.9	1710.3	+38.4
34	3186.2	3229.1	+42.9
35	3198.1	3241.0	+43.0
36	3208.6	3251.3	+42.7
37	3222.7	3264.9	+42.3
38	3267.0	3306.6	+39.6
39	3297.5	3336.8	+39.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-19, 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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-19 09:49:38 → 2026-09-19 10:03:26, 828 s, peak 2.45 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest