styrene+NO2 C8H7NO2

B_0038ff1d79 · SMILES C=C(c1ccccc1)[N+](=O)[O-] · InChIKey YMXDOZWKTUBYLU-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	40.8	88.3	+47.6
2	64.9	117.4	+52.5
3	119.3	138.8	+19.5
4	195.4	209.8	+14.3
5	284.3	294.2	+9.9
6	352.1	360.0	+8.0
7	407.2	420.9	+13.7
8	416.8	431.5	+14.7
9	461.2	476.0	+14.8
10	514.7	530.0	+15.3
11	617.2	625.5	+8.3
12	631.4	636.2	+4.8
13	646.5	658.2	+11.7
14	681.4	691.7	+10.4
15	709.7	724.9	+15.2
16	784.7	802.6	+17.9
17	802.1	813.5	+11.4
18	824.2	842.3	+18.0
19	857.8	882.5	+24.7
20	892.7	912.8	+20.1
21	936.6	962.2	+25.5
22	970.3	1001.9	+31.6
23	973.7	1006.6	+32.9
24	999.4	1025.5	+26.2
25	1018.5	1032.8	+14.3
26	1056.3	1067.7	+11.4
27	1105.7	1113.9	+8.2
28	1124.3	1133.6	+9.3
29	1195.8	1189.6	-6.2
30	1220.5	1226.9	+6.5
31	1271.3	1294.0	+22.7
32	1341.5	1315.3	-26.2
33	1368.8	1368.9	+0.2
34	1390.8	1431.3	+40.5
35	1436.7	1443.1	+6.5
36	1492.0	1504.6	+12.6
37	1544.1	1559.8	+15.7
38	1635.0	1662.5	+27.5
39	1637.6	1667.9	+30.3
40	1662.2	1699.8	+37.6
41	1719.0	1757.0	+37.9
42	3186.9	3229.6	+42.6
43	3195.3	3238.1	+42.9
44	3203.0	3241.5	+38.5
45	3204.4	3247.0	+42.6
46	3213.3	3255.8	+42.5
47	3229.7	3272.6	+42.9
48	3298.6	3342.2	+43.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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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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| 1 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-27 09:43:55 → 2026-09-27 10:30:41, 2805 s, peak 3.29 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest