carbazole+vinyl C14H11N
A2_197913eb9c · SMILES C=Cc1cccc2c1[nH]c1ccccc12 · InChIKey APQXWKHOGQFGTB-UHFFFAOYSA-N
Cheap level done imaginary mode confirmed
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | -87.3 | 28.3 | +115.6 |
| 2 | 85.8 | 89.6 | +3.8 |
| 3 | 109.8 | 124.0 | +14.2 |
| 4 | 152.3 | 159.4 | +7.2 |
| 5 | 203.1 | 211.9 | +8.8 |
| 6 | 264.0 | 269.1 | +5.1 |
| 7 | 272.5 | 294.3 | +21.8 |
| 8 | 295.6 | 305.0 | +9.3 |
| 9 | 342.2 | 362.0 | +19.8 |
| 10 | 358.3 | 362.6 | +4.3 |
| 11 | 438.7 | 442.8 | +4.1 |
| 12 | 439.6 | 446.2 | +6.6 |
| 13 | 489.8 | 496.8 | +7.0 |
| 14 | 549.5 | 554.3 | +4.8 |
| 15 | 566.7 | 573.9 | +7.2 |
| 16 | 570.5 | 580.7 | +10.2 |
| 17 | 580.9 | 595.8 | +14.9 |
| 18 | 608.4 | 612.9 | +4.5 |
| 19 | 663.5 | 667.5 | +3.9 |
| 20 | 696.2 | 704.4 | +8.1 |
| 21 | 717.5 | 723.7 | +6.2 |
| 22 | 753.4 | 765.8 | +12.4 |
| 23 | 762.6 | 776.2 | +13.5 |
| 24 | 770.7 | 787.8 | +17.1 |
| 25 | 822.9 | 840.9 | +17.9 |
| 26 | 853.0 | 860.7 | +7.7 |
| 27 | 860.6 | 880.9 | +20.3 |
| 28 | 873.4 | 882.0 | +8.6 |
| 29 | 901.9 | 925.3 | +23.4 |
| 30 | 912.6 | 932.7 | +20.1 |
| 31 | 917.8 | 948.7 | +30.9 |
| 32 | 925.2 | 959.3 | +34.1 |
| 33 | 948.3 | 982.6 | +34.3 |
| 34 | 966.4 | 998.5 | +32.1 |
| 35 | 1010.4 | 1030.4 | +20.1 |
| 36 | 1046.8 | 1051.7 | +4.9 |
| 37 | 1048.4 | 1056.6 | +8.2 |
| 38 | 1085.5 | 1095.8 | +10.4 |
| 39 | 1114.0 | 1122.5 | +8.5 |
| 40 | 1147.6 | 1152.5 | +4.9 |
| 41 | 1188.1 | 1180.1 | -8.0 |
| 42 | 1206.3 | 1202.5 | -3.8 |
| 43 | 1240.7 | 1248.5 | +7.8 |
| 44 | 1259.8 | 1268.8 | +8.9 |
| 45 | 1282.1 | 1293.5 | +11.4 |
| 46 | 1306.5 | 1312.6 | +6.2 |
| 47 | 1344.2 | 1338.3 | -5.9 |
| 48 | 1363.8 | 1350.8 | -13.1 |
| 49 | 1373.3 | 1368.8 | -4.5 |
| 50 | 1386.2 | 1379.0 | -7.2 |
| 51 | 1443.3 | 1449.2 | +5.8 |
| 52 | 1460.4 | 1478.3 | +17.9 |
| 53 | 1484.2 | 1489.3 | +5.2 |
| 54 | 1505.2 | 1517.8 | +12.6 |
| 55 | 1536.7 | 1556.5 | +19.8 |
| 56 | 1548.1 | 1568.2 | +20.1 |
| 57 | 1630.8 | 1661.7 | +30.9 |
| 58 | 1641.5 | 1677.3 | +35.8 |
| 59 | 1655.8 | 1689.6 | +33.8 |
| 60 | 1676.2 | 1719.4 | +43.2 |
| 61 | 1709.5 | 1744.6 | +35.1 |
| 62 | 3142.6 | 3189.0 | +46.4 |
| 63 | 3174.1 | 3214.3 | +40.2 |
| 64 | 3181.8 | 3224.9 | +43.1 |
| 65 | 3185.5 | 3228.8 | +43.3 |
| 66 | 3188.7 | 3231.8 | +43.1 |
| 67 | 3197.8 | 3241.2 | +43.4 |
| 68 | 3199.1 | 3242.3 | +43.2 |
| 69 | 3209.7 | 3252.4 | +42.7 |
| 70 | 3210.9 | 3254.7 | +43.8 |
| 71 | 3251.7 | 3296.3 | +44.6 |
| 72 | 3676.3 | 3722.8 | +46.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 110 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-11, 2026-09-21 05:03:30 → 2026-09-21 06:30:40, 5229 s, peak 5.83 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest