benzene+NO2+ethynyl C8H5NO2

B_203469b3b3 · SMILES C#Cc1ccccc1[N+](=O)[O-] · InChIKey FWAGYANFBMIHFQ-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	27.2	111.3	+84.2
2	116.8	133.8	+17.0
3	159.5	174.3	+14.8
4	187.1	203.1	+16.0
5	252.8	275.6	+22.8
6	371.1	377.6	+6.5
7	377.0	391.0	+14.0
8	425.3	439.0	+13.7
9	458.8	470.8	+12.0
10	536.3	544.0	+7.6
11	566.9	577.9	+11.0
12	591.7	601.3	+9.6
13	617.4	658.8	+41.4
14	628.9	679.3	+50.4
15	675.4	685.9	+10.5
16	705.2	725.7	+20.6
17	763.8	780.9	+17.1
18	788.6	800.6	+12.1
19	801.4	819.0	+17.6
20	869.6	884.4	+14.8
21	902.2	921.2	+19.0
22	978.1	1001.9	+23.8
23	1002.3	1032.0	+29.8
24	1070.4	1082.7	+12.3
25	1102.5	1115.3	+12.8
26	1174.4	1187.9	+13.5
27	1195.9	1197.5	+1.6
28	1229.1	1249.4	+20.3
29	1289.2	1283.2	-6.0
30	1358.6	1331.6	-27.0
31	1392.5	1440.0	+47.5
32	1482.9	1496.8	+13.9
33	1520.3	1539.8	+19.5
34	1611.2	1642.5	+31.3
35	1636.7	1667.0	+30.3
36	1670.9	1708.4	+37.5
37	2225.3	2262.9	+37.6
38	3200.9	3242.8	+41.9
39	3216.3	3258.3	+41.9
40	3227.5	3269.2	+41.7
41	3253.9	3296.1	+42.1
42	3494.7	3528.7	+34.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 3 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-28 12:52:19 → 2026-09-28 13:19:05, 1606 s, peak 2.94 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest