phenanthrene+Cl C14H9Cl
A2_3c2cf09504 · SMILES Clc1cccc2ccc3ccccc3c12 · InChIKey SDUAXSKHZIJCSC-UHFFFAOYSA-N
Cheap level done imaginary mode confirmedanalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | -23.6 | 43.1 | +66.8 |
| 2 | 89.4 | 107.3 | +18.0 |
| 3 | 174.0 | 189.9 | +15.9 |
| 4 | 218.0 | 223.9 | +5.8 |
| 5 | 230.6 | 232.1 | +1.5 |
| 6 | 274.7 | 283.3 | +8.6 |
| 7 | 277.6 | 287.5 | +9.9 |
| 8 | 379.9 | 384.6 | +4.6 |
| 9 | 408.7 | 422.4 | +13.7 |
| 10 | 441.6 | 447.5 | +5.9 |
| 11 | 475.4 | 489.0 | +13.6 |
| 12 | 490.1 | 495.9 | +5.8 |
| 13 | 512.3 | 518.1 | +5.9 |
| 14 | 513.6 | 521.2 | +7.6 |
| 15 | 555.9 | 560.1 | +4.2 |
| 16 | 579.4 | 590.8 | +11.4 |
| 17 | 606.9 | 622.8 | +15.9 |
| 18 | 658.8 | 664.9 | +6.1 |
| 19 | 720.2 | 735.1 | +14.9 |
| 20 | 729.8 | 735.4 | +5.5 |
| 21 | 756.0 | 766.5 | +10.4 |
| 22 | 768.3 | 777.4 | +9.1 |
| 23 | 787.2 | 802.6 | +15.4 |
| 24 | 808.3 | 826.6 | +18.3 |
| 25 | 841.2 | 855.6 | +14.4 |
| 26 | 847.6 | 856.6 | +9.0 |
| 27 | 883.4 | 904.7 | +21.3 |
| 28 | 911.1 | 933.6 | +22.5 |
| 29 | 931.3 | 945.3 | +14.0 |
| 30 | 949.9 | 983.2 | +33.3 |
| 31 | 968.3 | 1000.7 | +32.4 |
| 32 | 980.3 | 1013.3 | +33.0 |
| 33 | 991.1 | 1019.8 | +28.7 |
| 34 | 1011.0 | 1021.5 | +10.5 |
| 35 | 1083.5 | 1092.5 | +9.0 |
| 36 | 1121.5 | 1132.3 | +10.8 |
| 37 | 1131.3 | 1137.8 | +6.5 |
| 38 | 1181.7 | 1168.6 | -13.1 |
| 39 | 1190.5 | 1188.4 | -2.1 |
| 40 | 1202.5 | 1206.6 | +4.1 |
| 41 | 1220.2 | 1220.3 | +0.2 |
| 42 | 1240.4 | 1242.2 | +1.8 |
| 43 | 1256.2 | 1259.3 | +3.1 |
| 44 | 1290.7 | 1297.8 | +7.1 |
| 45 | 1324.2 | 1337.7 | +13.5 |
| 46 | 1354.1 | 1343.1 | -10.9 |
| 47 | 1376.9 | 1361.9 | -15.0 |
| 48 | 1429.9 | 1446.8 | +16.8 |
| 49 | 1459.9 | 1470.1 | +10.2 |
| 50 | 1475.1 | 1490.7 | +15.5 |
| 51 | 1499.3 | 1510.8 | +11.5 |
| 52 | 1548.3 | 1573.9 | +25.6 |
| 53 | 1577.5 | 1605.6 | +28.1 |
| 54 | 1611.9 | 1646.0 | +34.0 |
| 55 | 1652.7 | 1688.8 | +36.1 |
| 56 | 1669.8 | 1705.4 | +35.6 |
| 57 | 1687.5 | 1724.6 | +37.1 |
| 58 | 3178.5 | 3222.7 | +44.2 |
| 59 | 3181.7 | 3225.1 | +43.4 |
| 60 | 3189.5 | 3232.8 | +43.3 |
| 61 | 3191.6 | 3234.6 | +43.0 |
| 62 | 3199.7 | 3243.1 | +43.4 |
| 63 | 3208.1 | 3250.7 | +42.7 |
| 64 | 3209.1 | 3252.0 | +42.9 |
| 65 | 3227.2 | 3269.8 | +42.6 |
| 66 | 3321.6 | 3369.9 | +48.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-22 16:49:56 → 2026-09-22 18:17:02, 5226 s, peak 5.69 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest