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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3402 |
0.0056 |
0.0000 |
|
0.3397 |
0.0184 |
0.0000 |
| C2 |
-0.8137 |
1.4338 |
0.0000 |
|
0.9127 |
-1.3728 |
0.0000 |
| Cl3 |
1.4342 |
-0.1321 |
0.0000 |
|
-1.4399 |
0.0307 |
0.0000 |
| F4 |
-0.8137 |
-0.6504 |
1.0903 |
|
0.7658 |
0.7062 |
1.0903 |
| F5 |
-0.8137 |
-0.6504 |
-1.0903 |
|
0.7658 |
0.7062 |
-1.0903 |
| H6 |
-1.9085 |
1.4228 |
0.0000 |
|
2.0041 |
-1.2847 |
0.0000 |
| H7 |
-0.4513 |
1.9471 |
0.8941 |
|
0.5874 |
-1.9104 |
0.8941 |
| H8 |
-0.4513 |
1.9471 |
-0.8941 |
|
0.5874 |
-1.9104 |
-0.8941 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5047 |
1.7797 |
1.3576 |
1.3576 |
2.1138 |
2.1404 |
2.1404 |
| C2 |
1.5047 |
| 2.7395 |
2.3521 |
2.3521 |
1.0949 |
1.0929 |
1.0929 |
| Cl3 |
1.7797 |
2.7395 |
| 2.5515 |
2.5515 |
3.6866 |
2.9457 |
2.9457 |
| F4 |
1.3576 |
2.3521 |
2.5515 |
| 2.1805 |
2.5856 |
2.6300 |
3.2888 |
| F5 |
1.3576 |
2.3521 |
2.5515 |
2.1805 |
| 2.5856 |
3.2888 |
2.6300 |
| H6 |
2.1138 |
1.0949 |
3.6866 |
2.5856 |
2.5856 |
| 1.7883 |
1.7883 |
| H7 |
2.1404 |
1.0929 |
2.9457 |
2.6300 |
3.2888 |
1.7883 |
| 1.7883 |
| H8 |
2.1404 |
1.0929 |
2.9457 |
3.2888 |
2.6300 |
1.7883 |
1.7883 |
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Maximum atom distance is 3.6866Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.779 |
|
C2 |
C1 |
F4 |
110.417 |
|
C2 |
C1 |
F5 |
110.417 |
|
Cl3 |
C1 |
F4 |
108.082 |
|
Cl3 |
C1 |
F5 |
108.082 |
|
F4 |
C1 |
F5 |
106.845 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.767 |
|
C1 |
C2 |
H7 |
109.965 |
|
C1 |
C2 |
H8 |
109.965 |
|
H6 |
C2 |
H7 |
109.655 |
|
H6 |
C2 |
H8 |
109.655 |
|
H7 |
C2 |
H8 |
109.805 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.