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 |
---|---|---|
1.05739 | 0.12939 | 0.12065 |
0.57781 | 0.16722 | 0.14619 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.501 | 1 | 2 | 1997Cra/Che:4789 | |||
rCF | 1.401 | 1 | 3 | 1997Cra/Che:4789 | |||
rCH | 1.094 | 1 | 5 | 1997Cra/Che:4789 | |||
aCCF | 107.4 | 1 | 2 | 4 | 1997Cra/Che:4789 | ||
aHCC | 111.4 | 1 | 2 | 7 | 1997Cra/Che:4789 | ||
aHCH | 110 | 5 | 1 | 6 | 1997Cra/Che:4789 | ||
aHCF | 108.2 | 3 | 1 | 5 | 1997Cra/Che:4789 | ||
dFCCF | 180 | 3 | 1 | 2 | 4 | 1997Cra/Che:4789 | |
rCC | 1.493 | 1 | 2 | 1998Kuc | r0 | ||
rCF | 1.390 | 1 | 3 | 1998Kuc | |||
rCH | 1.099 | 1 | 6 | 1998Kuc | gauche to F on other C | ||
rCH | 1.093 | 1 | 5 | 1998Kuc | trans to F on other C | ||
aCCF | 110.6 | 1 | 2 | 4 | 1998Kuc | ||
aHCC | 108.4 | 1 | 2 | 8 | 1998Kuc | H gauche to F on other C | |
aHCC | 111.3 | 1 | 2 | 7 | 1998Kuc | H trans to F on other C | |
aHCH | 109.1 | 5 | 1 | 6 | 1998Kuc | ||
aHCF | 109.6 | 3 | 1 | 6 | 1998Kuc | H gauche to F on other C | |
aHCF | 107.8 | 3 | 1 | 5 | 1998Kuc | H trans to F on other C | |
dFCCF | 71 | 3 | 1 | 2 | 4 | 1998Kuc | r0 |
Bond Type | Count |
---|---|
H-C | 4 |
C-C | 1 |
C-F | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.4289 | 0.6159 | 0.0000 |
C2 | 0.4289 | -0.6159 | 0.0000 |
F3 | 0.4289 | 1.7237 | 0.0000 |
F4 | -0.4289 | -1.7237 | 0.0000 |
H5 | -1.0535 | 0.6674 | 0.8967 |
H6 | -1.0535 | 0.6674 | -0.8967 |
H7 | 1.0535 | -0.6674 | 0.8967 |
H8 | 1.0535 | -0.6674 | -0.8967 |
C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5010 | 1.4010 | 2.3396 | 1.0940 | 1.0940 | 2.1560 | 2.1560 | |
C2 | 1.5010 | 2.3396 | 1.4010 | 2.1560 | 2.1560 | 1.0940 | 1.0940 | |
F3 | 1.4010 | 2.3396 | 3.5524 | 2.0291 | 2.0291 | 2.6289 | 2.6289 | |
F4 | 2.3396 | 1.4010 | 3.5524 | 2.6289 | 2.6289 | 2.0291 | 2.0291 | |
H5 | 1.0940 | 2.1560 | 2.0291 | 2.6289 | 1.7934 | 2.4942 | 3.0720 | |
H6 | 1.0940 | 2.1560 | 2.0291 | 2.6289 | 1.7934 | 3.0720 | 2.4942 | |
H7 | 2.1560 | 1.0940 | 2.6289 | 2.0291 | 2.4942 | 3.0720 | 1.7934 | |
H8 | 2.1560 | 1.0940 | 2.6289 | 2.0291 | 3.0720 | 2.4942 | 1.7934 |
squib | reference | DOI |
---|---|---|
1997Cra/Che:4789 | NC Craig, A Chen, KH Suh, S Klee, GC Mellau, BP Winnewisser, M Winnewisser "Contribution to the Sudy of teh Gauche Effect. The Complete Structure of the Anti Rotamer of 1,2-Difluoroethane" J. Am. Chem. Soc. 1997, 119, 4789-4790 | 10.1021/ja963819e |
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |