carbazole+CF3 C13H8F3N

A2_2a0b78bd2b · SMILES FC(F)(F)c1cccc2c1[nH]c1ccccc12 · InChIKey RDMKBOMNZUKIDD-UHFFFAOYSA-N

Cheap level done imaginary mode confirmed

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

69 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	-46.8	37.6	+84.4
2	77.2	90.3	+13.1
3	111.8	127.0	+15.1
4	135.1	141.2	+6.0
5	169.2	178.9	+9.7
6	244.9	250.3	+5.4
7	276.4	286.1	+9.8
8	292.0	293.9	+1.9
9	298.0	308.3	+10.3
10	345.6	348.6	+2.9
11	362.3	369.9	+7.6
12	427.0	422.8	-4.2
13	446.6	454.1	+7.4
14	464.7	468.1	+3.4
15	489.1	497.1	+8.0
16	532.3	536.7	+4.4
17	563.7	576.8	+13.1
18	576.0	580.5	+4.5
19	580.2	594.4	+14.3
20	598.0	602.1	+4.1
21	644.4	649.8	+5.4
22	645.7	655.9	+10.2
23	683.2	688.9	+5.8
24	728.6	734.0	+5.4
25	742.3	760.5	+18.2
26	761.5	778.0	+16.6
27	769.1	784.7	+15.6
28	807.6	827.1	+19.5
29	840.5	848.0	+7.4
30	862.8	882.3	+19.5
31	875.7	884.3	+8.5
32	903.1	909.4	+6.2
33	909.9	940.0	+30.1
34	928.7	963.1	+34.4
35	956.5	989.6	+33.1
36	970.0	1003.3	+33.3
37	1042.0	1050.4	+8.3
38	1051.5	1059.1	+7.6
39	1095.3	1102.2	+6.9
40	1140.1	1148.9	+8.8
41	1154.1	1161.0	+6.9
42	1178.0	1182.0	+4.0
43	1186.6	1193.2	+6.7
44	1190.4	1211.7	+21.3
45	1219.9	1219.6	-0.2
46	1251.7	1254.5	+2.8
47	1261.1	1269.5	+8.4
48	1310.3	1317.6	+7.3
49	1341.2	1338.6	-2.6
50	1348.2	1354.2	+6.0
51	1371.3	1359.6	-11.7
52	1391.9	1391.2	-0.7
53	1444.7	1451.9	+7.2
54	1476.5	1490.1	+13.6
55	1505.2	1517.1	+11.9
56	1537.2	1556.3	+19.1
57	1547.9	1567.4	+19.4
58	1634.6	1666.8	+32.2
59	1652.9	1687.1	+34.2
60	1663.4	1698.2	+34.8
61	1680.4	1725.1	+44.7
62	3184.6	3227.5	+42.9
63	3190.5	3233.6	+43.1
64	3191.9	3235.2	+43.3
65	3201.2	3244.1	+42.9
66	3203.4	3246.2	+42.8
67	3211.9	3254.6	+42.7
68	3216.4	3259.3	+42.9
69	3689.7	3735.8	+46.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, ubuntu-32gb-hel1-9
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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| 11 cm⁻¹; wb97x max |Δω| 15 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-9, 2026-09-22 06:59:36 → 2026-09-22 08:44:11, 6274 s, peak 6.39 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest