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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
CCD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3476 |
-0.0011 |
0.0000 |
|
0.3465 |
0.0280 |
0.0000 |
| C2 |
-0.8096 |
1.4290 |
0.0000 |
|
0.9180 |
-1.3619 |
0.0000 |
| Cl3 |
1.4289 |
-0.1274 |
0.0000 |
|
-1.4345 |
0.0163 |
0.0000 |
| F4 |
-0.8096 |
-0.6500 |
1.0765 |
|
0.7568 |
0.7108 |
1.0765 |
| F5 |
-0.8096 |
-0.6500 |
-1.0765 |
|
0.7568 |
0.7108 |
-1.0765 |
| H6 |
-1.8978 |
1.4352 |
0.0000 |
|
2.0034 |
-1.2838 |
0.0000 |
| H7 |
-0.4387 |
1.9317 |
0.8880 |
|
0.5871 |
-1.8918 |
0.8880 |
| H8 |
-0.4387 |
1.9317 |
-0.8880 |
|
0.5871 |
-1.8918 |
-0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5029 |
1.7810 |
1.3392 |
1.3392 |
2.1133 |
2.1290 |
2.1290 |
| C2 |
1.5029 |
| 2.7265 |
2.3411 |
2.3411 |
1.0882 |
1.0858 |
1.0858 |
| Cl3 |
1.7810 |
2.7265 |
| 2.5383 |
2.5383 |
3.6755 |
2.9183 |
2.9183 |
| F4 |
1.3392 |
2.3411 |
2.5383 |
| 2.1531 |
2.5867 |
2.6149 |
3.2652 |
| F5 |
1.3392 |
2.3411 |
2.5383 |
2.1531 |
| 2.5867 |
3.2652 |
2.6149 |
| H6 |
2.1133 |
1.0882 |
3.6755 |
2.5867 |
2.5867 |
| 1.7788 |
1.7788 |
| H7 |
2.1290 |
1.0858 |
2.9183 |
2.6149 |
3.2652 |
1.7788 |
| 1.7760 |
| H8 |
2.1290 |
1.0858 |
2.9183 |
3.2652 |
2.6149 |
1.7788 |
1.7760 |
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Maximum atom distance is 3.6755Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.972 |
|
C2 |
C1 |
F4 |
110.792 |
|
C2 |
C1 |
F5 |
110.792 |
|
Cl3 |
C1 |
F4 |
108.046 |
|
Cl3 |
C1 |
F5 |
108.046 |
|
F4 |
C1 |
F5 |
107.003 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.232 |
|
C1 |
C2 |
H7 |
109.603 |
|
C1 |
C2 |
H8 |
109.603 |
|
H6 |
C2 |
H7 |
109.818 |
|
H6 |
C2 |
H8 |
109.818 |
|
H7 |
C2 |
H8 |
109.745 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.