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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
MP2/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2207 |
0.7290 |
0.3967 |
|
0.4355 |
-0.1279 |
0.7290 |
| C2 |
0.2207 |
-0.7290 |
0.3967 |
|
0.3383 |
0.3026 |
-0.7290 |
| H3 |
-1.3033 |
0.8137 |
0.3478 |
|
0.6264 |
-1.1946 |
0.8137 |
| H4 |
1.3033 |
-0.8137 |
0.3478 |
|
0.0522 |
1.3479 |
-0.8137 |
| F5 |
0.2207 |
1.2986 |
1.5553 |
|
1.4684 |
0.5579 |
1.2986 |
| F6 |
-0.2207 |
-1.2986 |
1.5553 |
|
1.5657 |
0.1274 |
-1.2986 |
| Cl7 |
0.4796 |
1.5929 |
-0.9838 |
|
-1.0653 |
0.2511 |
1.5929 |
| Cl8 |
-0.4796 |
-1.5929 |
-0.9838 |
|
-0.8540 |
-0.6846 |
-1.5929 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5234 |
1.0870 |
2.1690 |
1.3644 |
2.3353 |
1.7727 |
2.7137 |
| C2 |
1.5234 |
| 2.1690 |
1.0870 |
2.3353 |
1.3644 |
2.7137 |
1.7727 |
| H3 |
1.0870 |
2.1690 |
| 3.0728 |
2.0039 |
2.6630 |
2.3578 |
2.8711 |
| H4 |
2.1690 |
1.0870 |
3.0728 |
| 2.6630 |
2.0039 |
2.8711 |
2.3578 |
| F5 |
1.3644 |
2.3353 |
2.0039 |
2.6630 |
| 2.6345 |
2.5692 |
3.9113 |
| F6 |
2.3353 |
1.3644 |
2.6630 |
2.0039 |
2.6345 |
| 3.9113 |
2.5692 |
| Cl7 |
1.7727 |
2.7137 |
2.3578 |
2.8711 |
2.5692 |
3.9113 |
| 3.3271 |
| Cl8 |
2.7137 |
1.7727 |
2.8711 |
2.3578 |
3.9113 |
2.5692 |
3.3271 |
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Maximum atom distance is 3.9113Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.808 |
|
C1 |
C2 |
Cl8 |
110.607 |
|
C2 |
C1 |
F5 |
107.808 |
|
C2 |
C1 |
Cl7 |
110.607 |
|
F5 |
C1 |
Cl7 |
109.274 |
|
F6 |
C2 |
Cl8 |
109.274 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.288 |
|
C2 |
C1 |
H3 |
111.288 |
|
H3 |
C1 |
F5 |
109.136 |
|
H3 |
C1 |
Cl7 |
108.695 |
|
H4 |
C2 |
F6 |
109.136 |
|
H4 |
C2 |
Cl8 |
108.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.