Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
CH3CHCl2 | Ethane, 1,1-dichloro- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.090 | 1976Hellwege(II/7) | !assumed | 1 | 3 | ||
rCCl | 1.766 | 1976Hellwege(II/7) | 1 | 4 | |||
rCC | 1.540 | 1976Hellwege(II/7) | 1 | 2 | |||
aHCH | 110.2 | 1976Hellwege(II/7) | !assumed | 6 | 2 | 7 | |
aHCC | 111.3 | 1976Hellwege(II/7) | !assumed | 1 | 2 | 6 | |
aClCCl | 112.0 | 1976Hellwege(II/7) | 4 | 1 | 5 | ||
aCCCl | 111.0 | 1976Hellwege(II/7) | 2 | 1 | 4 | ||
dClCCH | 118.5 | 1976Hellwege(II/7) | Cl to H on same C, from symmetry | 3 | 1 | 2 | 4 |
dHCCH | 120.1 | 1976Hellwege(II/7) | asymmetric Hs, from HF/6-31G* | 6 | 2 | 1 | 7 |
squib | reference |
---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |