quinoline+COOH C10H7NO2

B_1519881f69 · SMILES O=C(O)c1cccc2ncccc12 · InChIKey RAYMXZBXQCGRGX-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	21.8	74.4	+52.6
2	92.3	107.4	+15.1
3	185.2	205.5	+20.3
4	214.5	225.3	+10.8
5	223.4	233.6	+10.2
6	350.5	357.5	+7.0
7	369.0	375.5	+6.5
8	409.9	421.3	+11.4
9	473.6	478.6	+5.1
10	482.7	497.4	+14.6
11	513.9	525.0	+11.1
12	551.3	556.2	+5.0
13	578.0	583.3	+5.3
14	613.4	639.0	+25.6
15	638.3	646.0	+7.8
16	663.2	691.1	+27.9
17	715.8	726.2	+10.5
18	762.3	774.0	+11.7
19	778.9	798.6	+19.7
20	825.7	829.9	+4.1
21	827.3	841.8	+14.5
22	856.3	873.5	+17.2
23	872.7	882.2	+9.5
24	969.1	993.8	+24.6
25	978.3	1001.0	+22.8
26	1004.2	1019.4	+15.3
27	1008.6	1030.3	+21.6
28	1009.3	1038.2	+28.9
29	1072.7	1079.0	+6.3
30	1097.8	1107.8	+10.0
31	1159.3	1165.3	+6.0
32	1182.9	1188.6	+5.7
33	1204.1	1203.0	-1.1
34	1239.5	1237.0	-2.5
35	1256.3	1271.5	+15.3
36	1277.4	1289.1	+11.6
37	1369.4	1358.8	-10.7
38	1376.4	1387.0	+10.5
39	1405.1	1422.3	+17.2
40	1435.7	1445.6	+10.0
41	1456.3	1468.7	+12.4
42	1514.8	1533.1	+18.3
43	1554.5	1584.4	+29.9
44	1619.3	1656.1	+36.8
45	1651.7	1678.2	+26.5
46	1661.4	1705.5	+44.0
47	1805.8	1839.4	+33.5
48	3163.8	3207.4	+43.5
49	3202.0	3244.2	+42.1
50	3206.2	3249.2	+43.0
51	3223.3	3265.6	+42.4
52	3234.2	3277.3	+43.1
53	3278.8	3323.2	+44.4
54	3682.8	3723.3	+40.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 4 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-28 00:21:47 → 2026-09-28 01:06:13, 2666 s, peak 3.95 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest