isoquinoline C9H7N

A_d09f8d1ef8 · SMILES c1ccc2cnccc2c1 · InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N

Anchored analytic check agrees

Infrared spectrum at the anchor level (CCSD(T)/cc-pVDZ + [DF-MP2 psi4 1.10.2 (cc-pvtz-jkfit / cc-pvtz-ri, frozen 10): cc-pVTZ − cc-pVDZ]; rung 4, anchored)

Band heights: not computed for this molecule yet (no dipole derivatives); positions only. Compared with the cheap Hessian (B3LYP, analytic): frequency rms 18.8 cm⁻¹.

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-19, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored — evidence
Validated

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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.

Both functionals are drawn in the anchor chart above; the table lists the values of the corpus.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	174.5	188.1	+13.6
2	189.2	193.0	+3.8
3	360.0	365.8	+5.8
4	388.6	401.1	+12.6
5	474.4	483.2	+8.8
6	497.7	505.1	+7.4
7	510.6	514.3	+3.6
8	530.9	534.3	+3.4
9	653.4	659.9	+6.5
10	656.9	666.1	+9.2
11	758.9	765.1	+6.2
12	794.3	802.5	+8.2
13	796.0	808.2	+12.2
14	812.2	817.7	+5.5
15	850.3	859.0	+8.8
16	882.1	896.4	+14.3
17	950.4	964.2	+13.9
18	955.6	971.2	+15.6
19	965.7	992.0	+26.4
20	983.9	1009.8	+25.8
21	998.0	1025.6	+27.6
22	1046.7	1053.6	+7.0
23	1071.3	1082.0	+10.7
24	1168.7	1151.0	-17.6
25	1182.5	1172.9	-9.7
26	1215.7	1213.3	-2.4
27	1253.6	1253.3	-0.3
28	1287.0	1292.5	+5.5
29	1301.0	1309.0	+8.0
30	1384.1	1374.8	-9.3
31	1417.8	1424.6	+6.8
32	1427.1	1428.4	+1.3
33	1480.8	1492.8	+11.9
34	1508.0	1519.8	+11.8
35	1553.4	1579.7	+26.3
36	1623.7	1656.4	+32.7
37	1642.7	1671.2	+28.5
38	1683.9	1729.9	+46.0
39	3145.4	3190.2	+44.8
40	3180.0	3223.5	+43.5
41	3181.2	3224.1	+42.9
42	3185.9	3229.0	+43.1
43	3198.2	3241.1	+43.0
44	3199.7	3243.0	+43.3
45	3210.8	3253.2	+42.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Coupled-cluster anchor: CCSD(T)/cc-pVDZ + [DF-MP2 psi4 1.10.2 (cc-pvtz-jkfit / cc-pvtz-ri, frozen 10): cc-pVTZ − cc-pVDZ]
Anchor spectrum: Hessian composite_isoquinoline.npz
Run: ubuntu-32gb-hel1-2, 2026-09-19 06:12:02 → 2026-09-19 06:33:52, 1309 s, peak 2.84 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest