benzene+COOH+NO2+ C7H5NO4

P3c_1428bc8164 · SMILES O=C(O)c1ccc([N+](=O)[O-])cc1 · InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-N

Cheap level done

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	57.0	72.5	+15.6
2	66.0	83.6	+17.6
3	79.6	106.4	+26.8
4	142.9	165.3	+22.4
5	194.4	192.4	-2.0
6	231.3	218.1	-13.2
7	277.8	278.1	+0.3
8	352.1	361.1	+8.9
9	384.9	376.6	-8.3
10	426.0	400.0	-26.0
11	474.4	445.5	-28.9
12	556.1	488.9	-67.1
13	576.5	563.2	-13.3
14	621.4	643.0	+21.6
15	644.3	669.4	+25.1
16	680.3	700.3	+20.0
17	733.5	752.2	+18.8
18	744.4	768.4	+24.0
19	776.7	791.3	+14.6
20	801.7	832.5	+30.8
21	829.4	852.9	+23.5
22	875.5	888.3	+12.9
23	998.5	1007.4	+8.9
24	1000.0	1021.6	+21.6
25	1005.0	1030.5	+25.5
26	1131.6	1079.3	-52.3
27	1138.0	1142.0	+3.9
28	1157.2	1159.6	+2.4
29	1191.3	1164.4	-26.9
30	1214.4	1242.0	+27.5
31	1313.0	1280.0	-33.0
32	1362.7	1380.3	+17.6
33	1384.2	1412.4	+28.2
34	1423.8	1415.9	-7.9
35	1442.8	1451.5	+8.7
36	1466.8	1483.1	+16.3
37	1499.9	1505.5	+5.6
38	1515.8	1635.0	+119.3
39	1602.7	1655.7	+53.0
40	1682.3	1724.9	+42.6
41	3239.4	3281.5	+42.1
42	3241.4	3282.9	+41.6
43	3249.8	3290.7	+40.9
44	3251.1	3292.4	+41.3
45	3640.1	3674.1	+34.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, ubuntu-32gb-hel1-2
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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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-09 23:01:05 → 2026-10-10 00:36:12, 5707 s, peak 2.9 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest