naphthalene+F+NO2 C10H6FNO2

B_121039dc34 · SMILES O=[N+]([O-])c1cccc2cc(F)ccc12 · InChIKey FWQJIKQKMWNTEE-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)

54 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	51.4	103.2	+51.8
2	87.9	121.0	+33.1
3	137.5	152.5	+14.9
4	204.4	215.7	+11.2
5	221.1	232.6	+11.5
6	312.4	323.6	+11.2
7	319.2	328.5	+9.4
8	362.6	373.4	+10.8
9	391.4	400.9	+9.4
10	424.0	437.0	+13.0
11	470.4	475.9	+5.6
12	503.6	514.8	+11.2
13	527.2	536.6	+9.4
14	550.6	557.2	+6.6
15	595.3	605.8	+10.4
16	634.5	649.7	+15.1
17	673.5	680.1	+6.6
18	724.3	728.6	+4.3
19	746.3	761.9	+15.7
20	752.6	772.6	+20.0
21	801.6	814.1	+12.5
22	817.8	833.4	+15.6
23	846.3	861.8	+15.5
24	867.3	878.7	+11.5
25	873.0	896.7	+23.6
26	947.0	969.3	+22.3
27	978.2	990.6	+12.4
28	978.7	1008.6	+30.0
29	990.9	1018.8	+27.9
30	1016.5	1030.6	+14.1
31	1110.1	1116.4	+6.3
32	1165.0	1168.2	+3.2
33	1190.5	1185.2	-5.3
34	1198.4	1198.8	+0.4
35	1223.2	1233.6	+10.5
36	1276.7	1274.3	-2.4
37	1300.4	1307.5	+7.0
38	1383.6	1390.0	+6.5
39	1388.3	1404.5	+16.2
40	1404.3	1414.2	+9.9
41	1422.2	1437.8	+15.7
42	1467.5	1485.5	+18.0
43	1514.1	1530.4	+16.4
44	1563.5	1595.2	+31.7
45	1617.6	1644.3	+26.7
46	1631.5	1662.6	+31.1
47	1669.4	1697.2	+27.8
48	1689.9	1733.9	+44.0
49	3194.1	3237.0	+42.9
50	3216.4	3258.3	+41.9
51	3220.1	3262.2	+42.1
52	3223.8	3265.4	+41.6
53	3252.7	3295.2	+42.6
54	3281.1	3325.2	+44.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-18
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| 2 cm⁻¹; wb97x max |Δω| 4 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-hel1-18, 2026-09-27 21:54:02 → 2026-09-27 22:41:10, 2828 s, peak 4.18 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest