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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHF2CHF2 (1,1,2,2-tetrafluoroethane)
1AG C2H
1910171554
InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H INChIKey=WXGNWUVNYMJENI-UHFFFAOYSA-N
MP2=FULL/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2418 |
0.7158 |
0.0000 |
|
0.0314 |
-0.2398 |
0.7158 |
| C2 |
0.2418 |
-0.7158 |
0.0000 |
|
-0.0314 |
0.2398 |
-0.7158 |
| H3 |
-1.3322 |
0.7628 |
0.0000 |
|
0.1727 |
-1.3210 |
0.7628 |
| H4 |
1.3322 |
-0.7628 |
0.0000 |
|
-0.1727 |
1.3210 |
-0.7628 |
| F5 |
0.2418 |
1.3266 |
1.0930 |
|
1.0524 |
0.3815 |
1.3266 |
| F6 |
0.2418 |
1.3266 |
-1.0930 |
|
-1.1152 |
0.0981 |
1.3266 |
| F7 |
-0.2418 |
-1.3266 |
1.0930 |
|
1.1152 |
-0.0981 |
-1.3266 |
| F8 |
-0.2418 |
-1.3266 |
-1.0930 |
|
-1.0524 |
-0.3815 |
-1.3266 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5111 |
1.0914 |
2.1596 |
1.3423 |
1.3423 |
2.3165 |
2.3165 |
| C2 |
1.5111 |
| 2.1596 |
1.0914 |
2.3165 |
2.3165 |
1.3423 |
1.3423 |
| H3 |
1.0914 |
2.1596 |
| 3.0703 |
1.9976 |
1.9976 |
2.5980 |
2.5980 |
| H4 |
2.1596 |
1.0914 |
3.0703 |
| 2.5980 |
2.5980 |
1.9976 |
1.9976 |
| F5 |
1.3423 |
2.3165 |
1.9976 |
2.5980 |
| 2.1861 |
2.6970 |
3.4717 |
| F6 |
1.3423 |
2.3165 |
1.9976 |
2.5980 |
2.1861 |
| 3.4717 |
2.6970 |
| F7 |
2.3165 |
1.3423 |
2.5980 |
1.9976 |
2.6970 |
3.4717 |
| 2.1861 |
| F8 |
2.3165 |
1.3423 |
2.5980 |
1.9976 |
3.4717 |
2.6970 |
2.1861 |
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Maximum atom distance is 3.4717Å
between atoms F5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.408 |
|
C1 |
C2 |
F8 |
108.408 |
|
C2 |
C1 |
F5 |
108.408 |
|
C2 |
C1 |
F6 |
108.408 |
|
F5 |
C1 |
F6 |
109.034 |
|
F7 |
C2 |
F8 |
109.034 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.137 |
|
C2 |
C1 |
H3 |
111.137 |
|
H3 |
C1 |
F5 |
109.902 |
|
H3 |
C1 |
F6 |
109.902 |
|
H4 |
C2 |
F7 |
109.902 |
|
H4 |
C2 |
F8 |
109.902 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.