benzofuran+CN C9H5NO

B_1b6397a7d1 · SMILES N#Cc1cccc2occc12 · InChIKey VCQONKRSTAUGEP-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	128.2	148.5	+20.3
2	129.8	153.4	+23.6
3	220.4	229.3	+8.9
4	259.9	272.4	+12.5
5	393.7	407.4	+13.7
6	408.3	429.6	+21.3
7	450.4	454.5	+4.0
8	538.7	549.4	+10.7
9	556.1	569.5	+13.4
10	595.1	606.7	+11.7
11	633.4	642.2	+8.8
12	639.8	655.5	+15.7
13	662.9	668.8	+5.9
14	749.3	763.6	+14.3
15	781.7	798.4	+16.7
16	810.3	829.7	+19.3
17	842.8	849.1	+6.4
18	873.0	909.8	+36.8
19	913.5	920.3	+6.8
20	914.9	940.0	+25.1
21	968.5	1000.1	+31.5
22	1004.2	1015.2	+11.0
23	1080.4	1092.3	+11.8
24	1082.0	1092.9	+10.9
25	1172.8	1177.5	+4.7
26	1191.4	1193.6	+2.3
27	1221.1	1232.2	+11.1
28	1272.1	1284.8	+12.6
29	1296.5	1313.7	+17.3
30	1372.7	1357.3	-15.4
31	1411.8	1407.1	-4.6
32	1464.4	1485.3	+20.9
33	1528.7	1549.1	+20.4
34	1585.6	1608.4	+22.8
35	1632.4	1671.0	+38.6
36	1662.7	1700.0	+37.3
37	2343.9	2384.9	+41.0
38	3206.8	3248.7	+41.9
39	3222.6	3264.4	+41.8
40	3230.4	3272.2	+41.8
41	3278.8	3317.4	+38.6
42	3303.7	3342.3	+38.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-14
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| 2 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-14, 2026-09-28 07:33:55 → 2026-09-28 07:59:41, 1546 s, peak 2.97 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest