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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 CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)
1AG CI
1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2+ INChIKey=IDSKMUOSMAUASS-XIXRPRMCSA-N
B3PW91/6-31G(2df,p)
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.7638 |
|
-0.5908 |
0.2957 |
-0.3833 |
| C2 |
0.0000 |
0.0000 |
0.7638 |
|
0.5908 |
-0.2957 |
0.3833 |
| H3 |
1.0191 |
0.0000 |
-1.1586 |
|
-1.1189 |
1.0399 |
0.2180 |
| H4 |
-1.0191 |
0.0000 |
1.1586 |
|
1.1189 |
-1.0399 |
-0.2180 |
| F5 |
-0.6798 |
-1.0671 |
-1.2135 |
|
-0.1552 |
0.8398 |
-1.5310 |
| F6 |
0.6798 |
1.0671 |
1.2135 |
|
0.1552 |
-0.8398 |
1.5310 |
| Cl7 |
-0.7927 |
1.4933 |
-1.3383 |
|
-1.7503 |
-1.0119 |
-0.7496 |
| Cl8 |
0.7927 |
-1.4933 |
1.3383 |
|
1.7503 |
1.0119 |
0.7496 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5277 |
1.0929 |
2.1759 |
1.3428 |
2.3475 |
1.7856 |
2.6976 |
| C2 |
1.5277 |
| 2.1759 |
1.0929 |
2.3475 |
1.3428 |
2.6976 |
1.7856 |
| H3 |
1.0929 |
2.1759 |
| 3.0860 |
2.0070 |
2.6231 |
2.3547 |
2.9181 |
| H4 |
2.1759 |
1.0929 |
3.0860 |
| 2.6231 |
2.0070 |
2.9181 |
2.3547 |
| F5 |
1.3428 |
2.3475 |
2.0070 |
2.6231 |
| 3.5062 |
2.5659 |
2.9768 |
| F6 |
2.3475 |
1.3428 |
2.6231 |
2.0070 |
3.5062 |
| 2.9768 |
2.5659 |
| Cl7 |
1.7856 |
2.6976 |
2.3547 |
2.9181 |
2.5659 |
2.9768 |
| 4.3124 |
| Cl8 |
2.6976 |
1.7856 |
2.9181 |
2.3547 |
2.9768 |
2.5659 |
4.3124 |
|
Maximum atom distance is 4.3124Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.566 |
|
C1 |
C2 |
Cl8 |
108.765 |
|
C2 |
C1 |
F5 |
109.566 |
|
C2 |
C1 |
Cl7 |
108.765 |
|
F5 |
C1 |
Cl7 |
109.397 |
|
F6 |
C2 |
Cl8 |
109.397 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.175 |
|
C2 |
C1 |
H3 |
111.175 |
|
H3 |
C1 |
F5 |
110.557 |
|
H3 |
C1 |
Cl7 |
107.323 |
|
H4 |
C2 |
F6 |
110.557 |
|
H4 |
C2 |
Cl8 |
107.323 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.