quinoline+ C9H7N

P3c_ff98e1160d · SMILES c1ccc2ncccc2c1 · InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N

Cheap level done

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

45 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	159.7	172.4	+12.7
2	172.1	189.7	+17.6
3	359.8	370.4	+10.6
4	370.5	373.9	+3.4
5	392.8	434.9	+42.1
6	433.7	445.3	+11.6
7	465.8	453.2	-12.6
8	494.8	521.1	+26.4
9	520.6	531.3	+10.6
10	603.0	604.8	+1.8
11	738.5	746.6	+8.1
12	773.0	780.2	+7.2
13	775.2	786.2	+11.0
14	814.8	824.2	+9.4
15	827.4	830.9	+3.5
16	903.9	921.5	+17.6
17	938.3	943.7	+5.4
18	986.2	1003.7	+17.5
19	994.4	1016.6	+22.2
20	1021.1	1048.5	+27.4
21	1026.0	1052.0	+26.0
22	1047.2	1056.6	+9.3
23	1070.8	1078.4	+7.5
24	1102.6	1103.0	+0.4
25	1146.8	1151.4	+4.6
26	1200.8	1191.2	-9.5
27	1242.7	1239.0	-3.7
28	1263.5	1265.7	+2.3
29	1274.5	1279.1	+4.6
30	1362.3	1348.3	-13.9
31	1422.3	1432.6	+10.2
32	1438.1	1434.5	-3.6
33	1468.1	1467.3	-0.8
34	1475.9	1486.4	+10.5
35	1485.8	1491.6	+5.8
36	1558.6	1582.8	+24.1
37	1568.8	1595.2	+26.4
38	1628.4	1661.6	+33.1
39	3210.3	3250.4	+40.1
40	3215.0	3253.9	+38.9
41	3218.7	3257.9	+39.2
42	3227.6	3266.4	+38.8
43	3234.2	3273.1	+38.8
44	3239.7	3278.3	+38.7
45	3241.8	3280.6	+38.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-14, ubuntu-32gb-hel1-2
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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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-14 03:02:04 → 2026-10-14 03:57:57, 3352 s, peak 2.52 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest