quinoline+OH+ C9H7NO

P3c_001ea7d3a5 · SMILES Oc1ccc2ncccc2c1 · InChIKey OVYWMEWYEJLIER-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)

48 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	109.5	122.3	+12.9
2	165.7	182.6	+17.0
3	264.5	278.7	+14.2
4	306.9	316.4	+9.5
5	358.0	387.4	+29.4
6	422.4	427.5	+5.0
7	430.1	452.7	+22.7
8	457.3	465.1	+7.7
9	468.0	486.6	+18.7
10	543.6	549.0	+5.4
11	562.7	615.5	+52.8
12	614.0	617.9	+3.9
13	630.4	650.1	+19.7
14	733.6	735.5	+1.9
15	753.0	763.6	+10.6
16	765.5	771.6	+6.2
17	791.4	809.5	+18.1
18	858.2	871.7	+13.5
19	878.7	895.1	+16.4
20	920.9	928.6	+7.7
21	956.0	967.5	+11.5
22	986.1	999.6	+13.5
23	1009.2	1035.8	+26.6
24	1016.3	1042.4	+26.1
25	1067.2	1076.3	+9.1
26	1140.9	1149.2	+8.3
27	1162.4	1165.9	+3.5
28	1186.1	1206.9	+20.8
29	1219.4	1209.6	-9.8
30	1275.5	1279.9	+4.4
31	1283.4	1290.0	+6.6
32	1356.5	1330.4	-26.0
33	1386.6	1392.6	+6.0
34	1416.8	1424.7	+7.9
35	1433.4	1454.7	+21.3
36	1470.5	1479.6	+9.1
37	1521.8	1535.8	+13.9
38	1532.2	1554.6	+22.4
39	1569.9	1599.1	+29.2
40	1608.5	1628.1	+19.6
41	1646.2	1688.6	+42.4
42	3190.5	3232.3	+41.7
43	3212.6	3251.9	+39.3
44	3215.6	3255.3	+39.7
45	3234.8	3274.3	+39.5
46	3240.7	3280.0	+39.3
47	3246.4	3286.2	+39.8
48	3682.5	3717.1	+34.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-08, 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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

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, 2026-10-08 00:57:40 → 2026-10-08 02:10:55, 4395 s, peak 2.87 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest