benzene+COOH+NO2 C7H5NO4

B_1428bc8164 · SMILES O=C(O)c1ccc([N+](=O)[O-])cc1 · InChIKey OTLNPYWUJOZPPA-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)

45 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	47.6	94.7	+47.1
2	72.3	103.0	+30.7
3	83.1	119.3	+36.2
4	161.6	176.5	+14.9
5	247.5	267.8	+20.3
6	277.9	293.9	+16.0
7	296.3	300.4	+4.1
8	421.4	435.0	+13.6
9	458.3	475.1	+16.7
10	482.9	491.4	+8.5
11	509.6	519.0	+9.4
12	546.3	554.8	+8.5
13	609.8	645.4	+35.6
14	641.9	645.5	+3.6
15	668.3	680.5	+12.1
16	693.2	716.7	+23.5
17	732.6	754.0	+21.4
18	780.5	792.9	+12.4
19	792.9	811.5	+18.6
20	863.3	883.8	+20.5
21	870.0	885.8	+15.8
22	898.7	917.7	+18.9
23	994.2	1023.7	+29.5
24	1007.5	1033.6	+26.1
25	1035.5	1040.9	+5.3
26	1120.8	1130.5	+9.6
27	1128.8	1143.0	+14.2
28	1137.0	1150.3	+13.3
29	1201.3	1206.3	+5.0
30	1220.1	1249.7	+29.6
31	1330.2	1326.7	-3.5
32	1378.4	1337.2	-41.2
33	1393.0	1418.8	+25.8
34	1402.4	1446.0	+43.6
35	1451.7	1467.3	+15.6
36	1537.3	1555.0	+17.8
37	1620.7	1648.2	+27.5
38	1659.5	1699.3	+39.8
39	1672.0	1704.3	+32.2
40	1827.4	1863.0	+35.6
41	3233.1	3275.0	+41.9
42	3238.7	3280.8	+42.1
43	3255.9	3297.9	+42.0
44	3256.4	3298.6	+42.2
45	3696.3	3735.3	+39.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-16
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| 3 cm⁻¹; wb97x max |Δω| 5 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-hel1-16, 2026-09-27 01:16:53 → 2026-09-27 01:44:46, 1673 s, peak 3.17 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest