indole+CN C9H6N2
B_10592ae395 · SMILES N#Cc1ccc2cc[nH]c2c1 · InChIKey SZSZDBFJCQKTRG-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)
45 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 | 104.3 | 121.5 | +17.2 |
| 2 | 144.3 | 167.4 | +23.1 |
| 3 | 237.6 | 247.6 | +10.0 |
| 4 | 260.5 | 278.9 | +18.4 |
| 5 | 388.4 | 397.6 | +9.3 |
| 6 | 396.7 | 430.4 | +33.7 |
| 7 | 425.3 | 433.3 | +8.0 |
| 8 | 427.6 | 441.8 | +14.2 |
| 9 | 503.1 | 521.8 | +18.6 |
| 10 | 552.6 | 563.7 | +11.0 |
| 11 | 616.5 | 628.7 | +12.1 |
| 12 | 619.0 | 628.8 | +9.8 |
| 13 | 648.3 | 662.4 | +14.1 |
| 14 | 737.3 | 743.6 | +6.3 |
| 15 | 737.6 | 755.7 | +18.0 |
| 16 | 782.0 | 799.9 | +17.9 |
| 17 | 800.7 | 808.2 | +7.5 |
| 18 | 835.6 | 850.7 | +15.1 |
| 19 | 866.5 | 901.6 | +35.1 |
| 20 | 877.7 | 910.7 | +33.1 |
| 21 | 910.8 | 917.1 | +6.3 |
| 22 | 958.1 | 973.0 | +14.9 |
| 23 | 963.0 | 988.2 | +25.2 |
| 24 | 1101.1 | 1108.6 | +7.5 |
| 25 | 1121.0 | 1128.5 | +7.5 |
| 26 | 1159.1 | 1165.6 | +6.5 |
| 27 | 1172.7 | 1186.6 | +13.8 |
| 28 | 1242.1 | 1252.5 | +10.5 |
| 29 | 1284.9 | 1291.5 | +6.6 |
| 30 | 1323.3 | 1334.4 | +11.1 |
| 31 | 1358.8 | 1353.9 | -5.0 |
| 32 | 1391.6 | 1388.1 | -3.5 |
| 33 | 1446.9 | 1470.4 | +23.5 |
| 34 | 1500.6 | 1515.4 | +14.9 |
| 35 | 1541.7 | 1563.9 | +22.2 |
| 36 | 1561.0 | 1581.5 | +20.5 |
| 37 | 1613.2 | 1644.5 | +31.2 |
| 38 | 1676.7 | 1714.4 | +37.7 |
| 39 | 2341.4 | 2381.2 | +39.8 |
| 40 | 3199.1 | 3241.6 | +42.5 |
| 41 | 3212.9 | 3255.6 | +42.7 |
| 42 | 3221.8 | 3263.8 | +42.1 |
| 43 | 3264.0 | 3303.6 | +39.6 |
| 44 | 3282.5 | 3322.5 | +40.0 |
| 45 | 3667.0 | 3713.3 | +46.3 |
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: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-26 10:01:58 → 2026-09-26 10:29:22, 1643 s, peak 3.13 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest