quinoline+OCH3 C10H9NO

B_05bafac3c6 · SMILES COc1cccc2ncccc12 · InChIKey ZFVRPAOFSPXEIM-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)

57 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	82.9	105.6	+22.7
2	137.1	152.6	+15.6
3	186.9	196.6	+9.7
4	209.5	216.5	+7.0
5	236.3	238.3	+2.0
6	291.3	293.4	+2.2
7	345.1	349.6	+4.4
8	435.5	448.5	+13.0
9	458.2	464.5	+6.3
10	482.5	493.1	+10.6
11	503.0	505.3	+2.3
12	557.9	562.7	+4.8
13	586.1	598.7	+12.6
14	611.4	616.7	+5.2
15	670.6	685.6	+15.0
16	724.5	732.6	+8.0
17	758.9	767.7	+8.8
18	816.5	824.7	+8.2
19	820.6	825.9	+5.2
20	839.3	856.2	+16.9
21	882.8	896.4	+13.7
22	887.9	902.5	+14.5
23	973.0	997.6	+24.6
24	978.6	1004.4	+25.8
25	995.7	1025.4	+29.7
26	1014.2	1027.4	+13.2
27	1065.4	1073.4	+8.0
28	1098.1	1105.3	+7.2
29	1132.6	1139.2	+6.6
30	1175.6	1179.0	+3.4
31	1185.5	1191.2	+5.7
32	1204.4	1205.0	+0.6
33	1224.0	1217.5	-6.4
34	1250.8	1241.2	-9.6
35	1276.2	1286.0	+9.8
36	1305.2	1314.7	+9.5
37	1373.1	1366.6	-6.5
38	1404.8	1412.6	+7.9
39	1443.3	1453.2	+9.8
40	1458.5	1468.5	+10.0
41	1498.2	1503.6	+5.4
42	1519.7	1524.2	+4.5
43	1521.3	1536.4	+15.1
44	1534.8	1543.7	+8.9
45	1556.0	1585.6	+29.5
46	1627.8	1663.8	+36.0
47	1650.1	1678.2	+28.1
48	1674.0	1717.9	+43.9
49	3029.6	3065.5	+35.9
50	3090.3	3138.5	+48.2
51	3157.8	3201.9	+44.2
52	3159.8	3202.9	+43.1
53	3192.4	3235.5	+43.1
54	3204.8	3248.1	+43.3
55	3224.5	3267.6	+43.1
56	3229.1	3273.0	+43.9
57	3229.6	3274.0	+44.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, 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| 1 cm⁻¹; wb97x max |Δω| 10 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 18:41:47 → 2026-09-25 19:25:38, 2630 s, peak 3.82 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest