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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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4036 |
-0.2460 |
0.0000 |
|
0.0131 |
0.4034 |
-0.2460 |
| C2 |
-0.3918 |
1.1941 |
0.0000 |
|
-0.0127 |
-0.3916 |
1.1941 |
| H3 |
1.5201 |
-0.0655 |
0.0000 |
|
0.0494 |
1.5193 |
-0.0655 |
| H4 |
-1.5083 |
1.0136 |
0.0000 |
|
-0.0491 |
-1.5075 |
1.0136 |
| Cl5 |
-0.0016 |
-1.2064 |
1.5509 |
|
1.5501 |
-0.0520 |
-1.2064 |
| Cl6 |
-0.0016 |
-1.2064 |
-1.5509 |
|
-1.5502 |
0.0489 |
-1.2064 |
| F7 |
-0.0016 |
1.9101 |
1.1559 |
|
1.1552 |
-0.0392 |
1.9101 |
| F8 |
-0.0016 |
1.9101 |
-1.1559 |
|
-1.1553 |
0.0360 |
1.9101 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
| 1.6452 |
1.1310 |
2.2895 |
1.8687 |
1.8687 |
2.4798 |
2.4798 |
| C2 |
1.6452 |
| 2.2895 |
1.1310 |
2.8845 |
2.8845 |
1.4146 |
1.4146 |
| H3 |
1.1310 |
2.2895 |
| 3.2149 |
2.4541 |
2.4541 |
2.7486 |
2.7486 |
| H4 |
2.2895 |
1.1310 |
3.2149 |
| 3.0990 |
3.0990 |
2.1000 |
2.1000 |
| Cl5 |
1.8687 |
2.8845 |
2.4541 |
3.0990 |
| 3.1019 |
3.1415 |
4.1279 |
| Cl6 |
1.8687 |
2.8845 |
2.4541 |
3.0990 |
3.1019 |
| 4.1279 |
3.1415 |
| F7 |
2.4798 |
1.4146 |
2.7486 |
2.1000 |
3.1415 |
4.1279 |
| 2.3117 |
| F8 |
2.4798 |
1.4146 |
2.7486 |
2.1000 |
4.1279 |
3.1415 |
2.3117 |
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Maximum atom distance is 4.1279Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.043 |
|
C1 |
C2 |
F8 |
108.043 |
|
C2 |
C1 |
Cl5 |
110.185 |
|
C2 |
C1 |
Cl6 |
110.185 |
|
Cl5 |
C1 |
Cl6 |
112.192 |
|
F7 |
C2 |
F8 |
109.595 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
109.728 |
|
C2 |
C1 |
H3 |
109.728 |
|
H3 |
C1 |
Cl5 |
107.222 |
|
H3 |
C1 |
Cl6 |
107.222 |
|
H4 |
C2 |
F7 |
110.677 |
|
H4 |
C2 |
F8 |
110.677 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.