isoquinoline+OH C9H7NO

B_222ec4b9bc · SMILES Oc1ccc2cnccc2c1 · InChIKey GPVPDRHTRGTSIH-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	124.5	138.6	+14.1
2	184.9	201.0	+16.1
3	291.6	300.2	+8.6
4	301.7	314.5	+12.8
5	394.9	413.8	+18.9
6	409.2	431.4	+22.2
7	425.9	470.3	+44.4
8	465.5	471.8	+6.3
9	478.9	486.8	+7.9
10	544.4	549.2	+4.7
11	567.8	583.2	+15.4
12	652.4	656.1	+3.7
13	668.5	686.3	+17.8
14	730.7	735.3	+4.6
15	776.2	790.1	+14.0
16	800.7	808.6	+7.8
17	813.9	829.9	+16.0
18	837.7	854.6	+16.9
19	864.5	884.4	+19.9
20	928.9	937.7	+8.8
21	948.2	972.0	+23.8
22	971.3	989.6	+18.2
23	980.9	1001.6	+20.7
24	982.6	1019.3	+36.7
25	1072.0	1082.9	+10.9
26	1161.5	1154.0	-7.5
27	1195.3	1178.2	-17.1
28	1215.3	1231.1	+15.8
29	1227.0	1244.5	+17.5
30	1273.7	1272.4	-1.3
31	1303.9	1312.5	+8.6
32	1333.7	1335.0	+1.3
33	1390.7	1393.4	+2.7
34	1416.8	1424.0	+7.1
35	1438.2	1441.5	+3.3
36	1473.6	1489.7	+16.1
37	1520.6	1538.6	+18.0
38	1565.1	1592.8	+27.7
39	1629.8	1663.3	+33.5
40	1648.8	1680.9	+32.1
41	1685.3	1728.8	+43.5
42	3144.2	3189.2	+44.9
43	3167.7	3212.0	+44.3
44	3177.4	3221.2	+43.8
45	3189.8	3232.8	+43.0
46	3197.4	3241.3	+43.8
47	3221.0	3263.8	+42.8
48	3744.1	3783.4	+39.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-16
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| 5 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-hel1-16, 2026-09-28 10:20:41 → 2026-09-28 10:48:40, 1679 s, peak 3.17 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest