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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
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3986 |
-0.2307 |
0.0000 |
|
0.0127 |
0.3984 |
-0.2307 |
| C2 |
-0.3659 |
1.1043 |
0.0000 |
|
-0.0116 |
-0.3657 |
1.1043 |
| H3 |
1.4733 |
-0.0491 |
0.0000 |
|
0.0468 |
1.4726 |
-0.0491 |
| H4 |
-1.4528 |
0.9658 |
0.0000 |
|
-0.0461 |
-1.4520 |
0.9658 |
| Cl5 |
-0.0042 |
-1.1483 |
1.4737 |
|
1.4728 |
-0.0509 |
-1.1483 |
| Cl6 |
-0.0042 |
-1.1483 |
-1.4737 |
|
-1.4731 |
0.0426 |
-1.1483 |
| F7 |
-0.0042 |
1.8270 |
1.1000 |
|
1.0993 |
-0.0391 |
1.8270 |
| F8 |
-0.0042 |
1.8270 |
-1.1000 |
|
-1.0995 |
0.0307 |
1.8270 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5385 |
1.0899 |
2.2044 |
1.7821 |
1.7821 |
2.3678 |
2.3678 |
| C2 |
1.5385 |
| 2.1710 |
1.0956 |
2.7161 |
2.7161 |
1.3649 |
1.3649 |
| H3 |
1.0899 |
2.1710 |
| 3.0971 |
2.3586 |
2.3586 |
2.6292 |
2.6292 |
| H4 |
2.2044 |
1.0956 |
3.0971 |
| 2.9563 |
2.9563 |
2.0124 |
2.0124 |
| Cl5 |
1.7821 |
2.7161 |
2.3586 |
2.9563 |
| 2.9474 |
2.9987 |
3.9340 |
| Cl6 |
1.7821 |
2.7161 |
2.3586 |
2.9563 |
2.9474 |
| 3.9340 |
2.9987 |
| F7 |
2.3678 |
1.3649 |
2.6292 |
2.0124 |
2.9987 |
3.9340 |
| 2.1999 |
| F8 |
2.3678 |
1.3649 |
2.6292 |
2.0124 |
3.9340 |
2.9987 |
2.1999 |
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Maximum atom distance is 3.9340Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
109.518 |
|
C1 |
C2 |
F8 |
109.518 |
|
C2 |
C1 |
Cl5 |
109.758 |
|
C2 |
C1 |
Cl6 |
109.758 |
|
Cl5 |
C1 |
Cl6 |
111.649 |
|
F7 |
C2 |
F8 |
108.015 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.301 |
|
C2 |
C1 |
H3 |
110.123 |
|
H3 |
C1 |
Cl5 |
107.755 |
|
H3 |
C1 |
Cl6 |
107.755 |
|
H4 |
C2 |
F7 |
109.213 |
|
H4 |
C2 |
F8 |
109.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.