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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 CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)
1A C2
1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2-/m1/s1 INChIKey=IDSKMUOSMAUASS-JCYAYHJZSA-N
mPW1PW91/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2373 |
0.7177 |
0.4167 |
|
0.4560 |
-0.1485 |
0.7177 |
| C2 |
0.2373 |
-0.7177 |
0.4167 |
|
0.3604 |
0.3163 |
-0.7177 |
| H3 |
-1.3187 |
0.8084 |
0.3743 |
|
0.6323 |
-1.2163 |
0.8084 |
| H4 |
1.3187 |
-0.8084 |
0.3743 |
|
0.1010 |
1.3671 |
-0.8084 |
| F5 |
0.2373 |
1.3108 |
1.5929 |
|
1.5124 |
0.5533 |
1.3108 |
| F6 |
-0.2373 |
-1.3108 |
1.5929 |
|
1.6080 |
0.0885 |
-1.3108 |
| Cl7 |
0.4646 |
1.6367 |
-1.0124 |
|
-1.0852 |
0.2511 |
1.6367 |
| Cl8 |
-0.4646 |
-1.6367 |
-1.0124 |
|
-0.8980 |
-0.6590 |
-1.6367 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5118 |
1.0861 |
2.1799 |
1.4001 |
2.3448 |
1.8383 |
2.7635 |
| C2 |
1.5118 |
| 2.1799 |
1.0861 |
2.3448 |
1.4001 |
2.7635 |
1.8383 |
| H3 |
1.0861 |
2.1799 |
| 3.0936 |
2.0392 |
2.6732 |
2.4061 |
2.9379 |
| H4 |
2.1799 |
1.0861 |
3.0936 |
| 2.6732 |
2.0392 |
2.9379 |
2.4061 |
| F5 |
1.4001 |
2.3448 |
2.0392 |
2.6732 |
| 2.6643 |
2.6354 |
3.9960 |
| F6 |
2.3448 |
1.4001 |
2.6732 |
2.0392 |
2.6643 |
| 3.9960 |
2.6354 |
| Cl7 |
1.8383 |
2.7635 |
2.4061 |
2.9379 |
2.6354 |
3.9960 |
| 3.4027 |
| Cl8 |
2.7635 |
1.8383 |
2.9379 |
2.4061 |
3.9960 |
2.6354 |
3.4027 |
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Maximum atom distance is 3.9960Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.208 |
|
C1 |
C2 |
Cl8 |
110.782 |
|
C2 |
C1 |
F5 |
107.208 |
|
C2 |
C1 |
Cl7 |
110.782 |
|
F5 |
C1 |
Cl7 |
108.172 |
|
F6 |
C2 |
Cl8 |
108.172 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
113.070 |
|
C2 |
C1 |
H3 |
113.070 |
|
H3 |
C1 |
F5 |
109.565 |
|
H3 |
C1 |
Cl7 |
107.941 |
|
H4 |
C2 |
F6 |
109.565 |
|
H4 |
C2 |
Cl8 |
107.941 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.