benzene+CHO+CHO C8H6O2

B_11644318c3 · SMILES O=Cc1cccc(C=O)c1 · InChIKey IZALUMVGBVKPJD-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	80.2	112.9	+32.7
2	147.2	171.1	+23.9
3	163.3	173.5	+10.3
4	225.1	232.7	+7.6
5	257.9	264.6	+6.6
6	265.0	267.2	+2.2
7	383.0	386.5	+3.5
8	433.9	443.6	+9.8
9	469.3	473.7	+4.4
10	516.0	522.0	+6.0
11	649.4	654.2	+4.9
12	696.9	707.7	+10.8
13	710.4	714.7	+4.4
14	806.1	816.4	+10.3
15	823.3	831.5	+8.2
16	913.3	927.8	+14.5
17	927.6	941.2	+13.5
18	971.3	986.3	+15.0
19	1010.5	1024.6	+14.2
20	1016.8	1034.7	+18.0
21	1034.4	1049.6	+15.2
22	1037.5	1053.9	+16.4
23	1115.1	1117.0	+1.9
24	1173.4	1182.3	+9.0
25	1196.1	1189.9	-6.2
26	1272.3	1296.7	+24.4
27	1329.9	1323.7	-6.2
28	1377.6	1346.3	-31.3
29	1417.0	1425.9	+8.9
30	1442.7	1447.3	+4.6
31	1487.0	1500.8	+13.8
32	1530.1	1546.6	+16.5
33	1634.9	1669.5	+34.6
34	1660.2	1699.0	+38.8
35	1800.2	1834.8	+34.6
36	1807.6	1841.9	+34.3
37	2914.4	2964.1	+49.7
38	2917.3	2966.7	+49.4
39	3168.0	3211.7	+43.7
40	3201.4	3243.1	+41.7
41	3219.1	3261.3	+42.3
42	3223.7	3266.2	+42.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-18
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| 3 cm⁻¹; wb97x max |Δω| 6 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-hel1-18, 2026-09-26 23:32:13 → 2026-09-26 23:50:56, 1123 s, peak 2.59 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest