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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3451 |
0.0024 |
0.0000 |
|
-0.3437 |
-0.0312 |
0.0000 |
| C2 |
-0.8076 |
1.4358 |
0.0000 |
|
-0.9435 |
1.3504 |
0.0000 |
| Cl3 |
1.4256 |
-0.1448 |
0.0000 |
|
1.4329 |
-0.0054 |
0.0000 |
| F4 |
-0.8076 |
-0.6383 |
1.0652 |
|
-0.7416 |
-0.7139 |
1.0652 |
| F5 |
-0.8076 |
-0.6383 |
-1.0652 |
|
-0.7416 |
-0.7139 |
-1.0652 |
| H6 |
-1.8939 |
1.4368 |
0.0000 |
|
-2.0247 |
1.2456 |
0.0000 |
| H7 |
-0.4446 |
1.9428 |
0.8864 |
|
-0.6316 |
1.8903 |
0.8864 |
| H8 |
-0.4446 |
1.9428 |
-0.8864 |
|
-0.6316 |
1.8903 |
-0.8864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5062 |
1.7768 |
1.3263 |
1.3263 |
2.1109 |
2.1356 |
2.1356 |
| C2 |
1.5062 |
| 2.7360 |
2.3317 |
2.3317 |
1.0863 |
1.0837 |
1.0837 |
| Cl3 |
1.7768 |
2.7360 |
| 2.5229 |
2.5229 |
3.6770 |
2.9396 |
2.9396 |
| F4 |
1.3263 |
2.3317 |
2.5229 |
| 2.1304 |
2.5730 |
2.6126 |
3.2561 |
| F5 |
1.3263 |
2.3317 |
2.5229 |
2.1304 |
| 2.5730 |
3.2561 |
2.6126 |
| H6 |
2.1109 |
1.0863 |
3.6770 |
2.5730 |
2.5730 |
| 1.7726 |
1.7726 |
| H7 |
2.1356 |
1.0837 |
2.9396 |
2.6126 |
3.2561 |
1.7726 |
| 1.7727 |
| H8 |
2.1356 |
1.0837 |
2.9396 |
3.2561 |
2.6126 |
1.7726 |
1.7727 |
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Maximum atom distance is 3.6770Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.633 |
|
C2 |
C1 |
F4 |
110.651 |
|
C2 |
C1 |
F5 |
110.651 |
|
Cl3 |
C1 |
F4 |
107.906 |
|
Cl3 |
C1 |
F5 |
107.906 |
|
F4 |
C1 |
F5 |
106.865 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.928 |
|
C1 |
C2 |
H7 |
110.020 |
|
C1 |
C2 |
H8 |
110.020 |
|
H6 |
C2 |
H7 |
109.545 |
|
H6 |
C2 |
H8 |
109.545 |
|
H7 |
C2 |
H8 |
109.756 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.