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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
TPSSh/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3545 |
-0.0016 |
0.0000 |
|
0.3531 |
0.0309 |
0.0000 |
| C2 |
-0.8156 |
1.4368 |
0.0000 |
|
0.9312 |
-1.3647 |
0.0000 |
| Cl3 |
1.4412 |
-0.1274 |
0.0000 |
|
-1.4468 |
0.0082 |
0.0000 |
| F4 |
-0.8156 |
-0.6541 |
1.0866 |
|
0.7589 |
0.7191 |
1.0866 |
| F5 |
-0.8156 |
-0.6541 |
-1.0866 |
|
0.7589 |
0.7191 |
-1.0866 |
| H6 |
-1.9066 |
1.4415 |
0.0000 |
|
2.0189 |
-1.2795 |
0.0000 |
| H7 |
-0.4470 |
1.9438 |
0.8895 |
|
0.6056 |
-1.9003 |
0.8895 |
| H8 |
-0.4470 |
1.9438 |
-0.8895 |
|
0.6056 |
-1.9003 |
-0.8895 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5105 |
1.8001 |
1.3487 |
1.3487 |
2.1194 |
2.1411 |
2.1411 |
| C2 |
1.5105 |
| 2.7459 |
2.3564 |
2.3564 |
1.0911 |
1.0882 |
1.0882 |
| Cl3 |
1.8001 |
2.7459 |
| 2.5596 |
2.5596 |
3.6973 |
2.9404 |
2.9404 |
| F4 |
1.3487 |
2.3564 |
2.5596 |
| 2.1732 |
2.6006 |
2.6313 |
3.2848 |
| F5 |
1.3487 |
2.3564 |
2.5596 |
2.1732 |
| 2.6006 |
3.2848 |
2.6313 |
| H6 |
2.1194 |
1.0911 |
3.6973 |
2.6006 |
2.6006 |
| 1.7816 |
1.7816 |
| H7 |
2.1411 |
1.0882 |
2.9404 |
2.6313 |
3.2848 |
1.7816 |
| 1.7790 |
| H8 |
2.1411 |
1.0882 |
2.9404 |
3.2848 |
2.6313 |
1.7816 |
1.7790 |
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Maximum atom distance is 3.6973Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.779 |
|
C2 |
C1 |
F4 |
110.875 |
|
C2 |
C1 |
F5 |
110.875 |
|
Cl3 |
C1 |
F4 |
107.894 |
|
Cl3 |
C1 |
F5 |
107.894 |
|
F4 |
C1 |
F5 |
107.345 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.022 |
|
C1 |
C2 |
H7 |
109.892 |
|
C1 |
C2 |
H8 |
109.892 |
|
H6 |
C2 |
H7 |
109.678 |
|
H6 |
C2 |
H8 |
109.678 |
|
H7 |
C2 |
H8 |
109.656 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.