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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
1A' CS
1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3311 |
0.0136 |
0.0000 |
|
0.3312 |
0.0122 |
0.0000 |
| C2 |
-0.8113 |
1.4332 |
0.0000 |
|
0.9201 |
-1.3660 |
0.0000 |
| Cl3 |
1.4266 |
-0.1313 |
0.0000 |
|
-1.4325 |
0.0202 |
0.0000 |
| F4 |
-0.8113 |
-0.6528 |
1.0938 |
|
0.7582 |
0.7137 |
1.0938 |
| F5 |
-0.8113 |
-0.6528 |
-1.0938 |
|
0.7582 |
0.7137 |
-1.0938 |
| H6 |
-1.8979 |
1.4192 |
0.0000 |
|
2.0023 |
-1.2677 |
0.0000 |
| H7 |
-0.4482 |
1.9405 |
0.8880 |
|
0.5975 |
-1.8999 |
0.8880 |
| H8 |
-0.4482 |
1.9405 |
-0.8880 |
|
0.5975 |
-1.8999 |
-0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4987 |
1.7637 |
1.3678 |
1.3678 |
2.1049 |
2.1249 |
2.1249 |
| C2 |
1.4987 |
| 2.7305 |
2.3553 |
2.3553 |
1.0867 |
1.0852 |
1.0852 |
| Cl3 |
1.7637 |
2.7305 |
| 2.5449 |
2.5449 |
3.6683 |
2.9319 |
2.9319 |
| F4 |
1.3678 |
2.3553 |
2.5449 |
| 2.1875 |
2.5826 |
2.6266 |
3.2839 |
| F5 |
1.3678 |
2.3553 |
2.5449 |
2.1875 |
| 2.5826 |
3.2839 |
2.6266 |
| H6 |
2.1049 |
1.0867 |
3.6683 |
2.5826 |
2.5826 |
| 1.7782 |
1.7782 |
| H7 |
2.1249 |
1.0852 |
2.9319 |
2.6266 |
3.2839 |
1.7782 |
| 1.7760 |
| H8 |
2.1249 |
1.0852 |
2.9319 |
3.2839 |
2.6266 |
1.7782 |
1.7760 |
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Maximum atom distance is 3.6683Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
113.397 |
|
C2 |
C1 |
F4 |
110.426 |
|
C2 |
C1 |
F5 |
110.426 |
|
Cl3 |
C1 |
F4 |
108.051 |
|
Cl3 |
C1 |
F5 |
108.051 |
|
F4 |
C1 |
F5 |
106.194 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.947 |
|
C1 |
C2 |
H7 |
109.610 |
|
C1 |
C2 |
H8 |
109.610 |
|
H6 |
C2 |
H7 |
109.910 |
|
H6 |
C2 |
H8 |
109.910 |
|
H7 |
C2 |
H8 |
109.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.