benzene+OH+COOH C7H6O3

B_060d1b49f7 · SMILES O=C(O)c1ccccc1O · InChIKey YGSDEFSMJLZEOE-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	39.9	81.9	+42.1
2	130.5	148.2	+17.7
3	229.1	239.5	+10.4
4	248.6	262.7	+14.1
5	364.5	371.0	+6.5
6	377.4	384.0	+6.6
7	408.8	451.3	+42.5
8	439.3	472.9	+33.6
9	539.2	554.0	+14.8
10	548.9	557.4	+8.5
11	566.8	571.4	+4.6
12	629.3	647.7	+18.4
13	639.3	666.3	+27.0
14	719.6	745.9	+26.3
15	751.1	761.8	+10.7
16	767.7	783.4	+15.7
17	797.1	817.1	+20.0
18	858.2	866.2	+8.0
19	859.6	881.5	+22.0
20	966.2	996.0	+29.8
21	994.7	1025.4	+30.7
22	1071.9	1081.7	+9.8
23	1110.9	1120.5	+9.6
24	1146.2	1160.4	+14.2
25	1194.1	1188.0	-6.0
26	1214.7	1225.5	+10.8
27	1226.5	1260.7	+34.2
28	1300.1	1296.6	-3.5
29	1350.0	1350.6	+0.6
30	1385.1	1379.1	-6.0
31	1409.2	1430.8	+21.6
32	1505.0	1522.6	+17.7
33	1548.9	1564.6	+15.7
34	1646.5	1679.8	+33.2
35	1666.6	1704.3	+37.7
36	1800.6	1834.6	+34.0
37	3164.3	3208.6	+44.2
38	3196.1	3238.8	+42.7
39	3213.2	3255.4	+42.2
40	3232.1	3275.1	+43.0
41	3683.4	3724.1	+40.7
42	3737.8	3777.7	+39.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, 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| 1 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-hel1-18, 2026-09-25 19:25:38 → 2026-09-25 19:46:56, 1278 s, peak 2.68 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest