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 > Experimental Geometries OR Experimental > Geometry > Experimental Geometries |
A | B | C |
---|---|---|
0.21453 | 0.10728 | 0.07583 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCH | 1.090 | 1 | 3 | 1976Hellwege(II/7) | !assumed | ||
rCCl | 1.766 | 1 | 4 | 1976Hellwege(II/7) | |||
rCC | 1.540 | 1 | 2 | 1976Hellwege(II/7) | |||
aHCH | 110.2 | 6 | 2 | 7 | 1976Hellwege(II/7) | !assumed | |
aHCC | 111.3 | 1 | 2 | 6 | 1976Hellwege(II/7) | !assumed | |
aClCCl | 112 | 4 | 1 | 5 | 1976Hellwege(II/7) | ||
aCCCl | 111 | 2 | 1 | 4 | 1976Hellwege(II/7) | ||
dClCCH | 118.4826 | 3 | 1 | 2 | 4 | 1976Hellwege(II/7) | Cl to H on same C, from symmetry |
dHCCH | 120.1005 | 6 | 2 | 1 | 7 | 1976Hellwege(II/7) | asymmetric Hs, from HF/6-31G* |
Bond Type | Count |
---|---|
H-C | 4 |
C-C | 1 |
C-Cl | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.5325 | 0.0000 |
C2 | -1.4864 | 0.9353 | 0.0000 |
H3 | 0.6478 | 1.4091 | 0.0000 |
Cl4 | 0.4081 | -0.3922 | 1.4482 |
Cl5 | 0.4081 | -0.3922 | -1.4482 |
H6 | -2.1342 | 0.0587 | 0.0000 |
H7 | -1.7353 | 1.5304 | 0.8786 |
H8 | -1.7353 | 1.5304 | -0.8786 |
C1 | C2 | H3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5400 | 1.0900 | 1.7660 | 1.7660 | 2.1861 | 2.1861 | 2.1861 | |
C2 | 1.5400 | 2.1861 | 2.7292 | 2.7292 | 1.0900 | 1.0900 | 1.0900 | |
H3 | 1.0900 | 2.1861 | 2.3236 | 2.3236 | 3.0924 | 2.5428 | 2.5428 | |
Cl4 | 1.7660 | 2.7292 | 2.3236 | 2.8963 | 2.9603 | 2.9352 | 3.7020 | |
Cl5 | 1.7660 | 2.7292 | 2.3236 | 2.8963 | 2.9603 | 3.7020 | 2.9352 | |
H6 | 2.1861 | 1.0900 | 3.0924 | 2.9603 | 2.9603 | 1.7599 | 1.7599 | |
H7 | 2.1861 | 1.0900 | 2.5428 | 2.9352 | 3.7020 | 1.7599 | 1.7572 | |
H8 | 2.1861 | 1.0900 | 2.5428 | 3.7020 | 2.9352 | 1.7599 | 1.7572 |
squib | reference | DOI |
---|---|---|
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. | |
1997Sug/Kat:487 | M Sugie, M Kato, C Matsumura, H Takeo "Microwave spectra and molecular structures of 1,2-dichloroethane, 1,1-dichloroethane and 1,1,1-trichloroethane" J. Mol. Struct. 413, 487-494, 1997 | 10.1016/S0022-2860(97)00166-X |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |