carbazole+F C12H8FN

A2_6c3d4c88ad · SMILES Fc1ccc2[nH]c3ccccc3c2c1 · InChIKey IEUMYICVZHBVAV-UHFFFAOYSA-N

Cheap level done

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

60 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	93.9	104.8	+10.9
2	131.9	141.6	+9.7
3	185.4	190.7	+5.3
4	226.1	237.5	+11.4
5	284.3	300.5	+16.2
6	317.3	331.5	+14.2
7	383.5	388.0	+4.5
8	398.4	404.8	+6.4
9	402.6	411.1	+8.4
10	435.6	443.1	+7.5
11	453.5	456.8	+3.3
12	519.0	522.7	+3.7
13	536.2	540.0	+3.8
14	576.0	589.7	+13.7
15	606.6	624.0	+17.4
16	634.0	639.0	+5.0
17	648.9	652.8	+3.9
18	728.9	747.3	+18.4
19	742.2	748.5	+6.3
20	758.6	775.2	+16.6
21	781.0	795.3	+14.3
22	812.6	834.0	+21.4
23	836.3	842.2	+5.9
24	858.8	877.4	+18.7
25	867.4	878.3	+10.9
26	870.2	889.6	+19.4
27	918.1	937.6	+19.5
28	927.3	951.0	+23.7
29	929.1	957.0	+27.9
30	967.6	1000.3	+32.7
31	1032.3	1039.4	+7.1
32	1049.0	1057.6	+8.5
33	1137.1	1139.6	+2.5
34	1146.8	1151.7	+4.9
35	1186.3	1183.8	-2.5
36	1215.3	1223.7	+8.4
37	1237.7	1240.7	+3.0
38	1245.2	1252.0	+6.8
39	1280.8	1288.3	+7.5
40	1312.2	1310.8	-1.3
41	1330.6	1335.5	+4.9
42	1365.5	1346.9	-18.6
43	1385.9	1370.0	-15.9
44	1440.7	1445.0	+4.4
45	1496.8	1510.9	+14.1
46	1505.8	1522.1	+16.3
47	1531.0	1553.0	+22.0
48	1543.8	1565.2	+21.4
49	1631.6	1663.2	+31.6
50	1641.2	1674.5	+33.4
51	1670.4	1707.2	+36.8
52	1686.2	1731.4	+45.2
53	3182.9	3226.0	+43.1
54	3188.8	3232.1	+43.3
55	3196.7	3239.9	+43.3
56	3199.3	3242.3	+43.0
57	3211.2	3254.1	+42.9
58	3219.1	3260.8	+41.7
59	3225.3	3267.6	+42.3
60	3667.3	3714.2	+47.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, Asus18
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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Provenance

Releases: none yet
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: Asus18, 2026-10-10 13:31:58 → 2026-10-10 14:45:25, 4407 s, peak 4.12 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest