benzene+OCH3+NO2 C7H7NO3

B_15636fe333 · SMILES COc1cccc([N+](=O)[O-])c1 · InChIKey WGYFINWERLNPHR-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)

48 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	52.9	102.7	+49.8
2	82.2	120.7	+38.5
3	177.2	191.4	+14.2
4	183.0	199.8	+16.7
5	215.4	240.3	+24.9
6	278.6	303.7	+25.1
7	291.9	304.4	+12.6
8	369.3	379.0	+9.6
9	439.3	446.2	+6.9
10	445.9	456.1	+10.2
11	551.4	560.0	+8.6
12	556.2	572.5	+16.3
13	580.5	587.9	+7.4
14	683.7	694.4	+10.7
15	686.5	695.3	+8.8
16	751.4	773.4	+22.0
17	807.1	821.3	+14.2
18	812.5	825.7	+13.3
19	899.5	918.7	+19.1
20	921.4	938.0	+16.6
21	922.8	940.0	+17.1
22	979.9	1010.4	+30.4
23	1014.7	1021.6	+6.9
24	1082.2	1096.0	+13.8
25	1111.7	1130.8	+19.1
26	1119.9	1134.1	+14.2
27	1184.3	1188.9	+4.5
28	1202.6	1202.8	+0.2
29	1219.9	1226.0	+6.1
30	1289.2	1292.8	+3.6
31	1328.0	1335.6	+7.6
32	1378.2	1351.7	-26.5
33	1400.7	1445.8	+45.1
34	1492.6	1503.1	+10.5
35	1497.7	1511.3	+13.6
36	1522.6	1534.9	+12.3
37	1531.9	1542.0	+10.0
38	1539.5	1554.1	+14.6
39	1628.0	1655.1	+27.1
40	1646.3	1682.2	+35.9
41	1680.8	1714.1	+33.3
42	3030.5	3066.2	+35.7
43	3092.4	3139.8	+47.5
44	3165.7	3208.4	+42.7
45	3205.1	3247.6	+42.5
46	3232.5	3276.4	+43.9
47	3261.2	3303.6	+42.5
48	3262.1	3304.6	+42.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-21
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| 15 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-hel1-21, 2026-09-26 17:31:05 → 2026-09-26 18:01:28, 1822 s, peak 3.17 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest