benzene+OH+CHO C7H6O2

B_00bd5ba845 · SMILES O=Cc1ccccc1O · InChIKey SMQUZDBALVYZAC-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	123.0	144.1	+21.2
2	174.9	208.7	+33.8
3	217.8	226.2	+8.5
4	265.3	278.6	+13.3
5	357.9	363.8	+5.8
6	371.8	438.0	+66.2
7	458.1	466.0	+8.0
8	509.3	516.6	+7.4
9	542.3	556.1	+13.8
10	559.0	564.0	+5.0
11	642.7	647.8	+5.2
12	729.1	747.2	+18.0
13	771.1	784.2	+13.1
14	823.2	832.7	+9.5
15	855.4	867.1	+11.7
16	859.2	876.0	+16.8
17	961.9	987.2	+25.4
18	989.3	1016.1	+26.8
19	1036.1	1056.8	+20.8
20	1068.0	1076.3	+8.3
21	1115.8	1125.3	+9.6
22	1191.2	1184.0	-7.2
23	1201.6	1209.3	+7.7
24	1237.1	1259.2	+22.1
25	1292.5	1294.4	+1.9
26	1342.9	1341.7	-1.2
27	1379.7	1366.3	-13.3
28	1448.8	1457.5	+8.7
29	1506.7	1522.3	+15.6
30	1542.3	1558.4	+16.1
31	1649.5	1682.2	+32.7
32	1663.3	1702.9	+39.6
33	1784.3	1817.7	+33.4
34	2989.8	3040.3	+50.5
35	3168.5	3212.3	+43.8
36	3195.7	3238.2	+42.5
37	3209.7	3252.1	+42.4
38	3222.0	3265.0	+43.0
39	3749.7	3789.3	+39.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-27 07:41:02 → 2026-09-27 07:56:54, 952 s, peak 2.44 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest