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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
CCD/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2466 |
0.7160 |
0.0000 |
|
0.0317 |
-0.2446 |
0.7160 |
| C2 |
0.2466 |
-0.7160 |
0.0000 |
|
-0.0317 |
0.2446 |
-0.7160 |
| H3 |
-1.3390 |
0.7743 |
0.0000 |
|
0.1719 |
-1.3279 |
0.7743 |
| H4 |
1.3390 |
-0.7743 |
0.0000 |
|
-0.1719 |
1.3279 |
-0.7743 |
| F5 |
0.2466 |
1.3368 |
1.1041 |
|
1.0633 |
0.3863 |
1.3368 |
| F6 |
0.2466 |
1.3368 |
-1.1041 |
|
-1.1266 |
0.1029 |
1.3368 |
| F7 |
-0.2466 |
-1.3368 |
1.1041 |
|
1.1266 |
-0.1029 |
-1.3368 |
| F8 |
-0.2466 |
-1.3368 |
-1.1041 |
|
-1.0633 |
-0.3863 |
-1.3368 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5145 |
1.0939 |
2.1760 |
1.3593 |
1.3593 |
2.3308 |
2.3308 |
| C2 |
1.5145 |
| 2.1760 |
1.0939 |
2.3308 |
2.3308 |
1.3593 |
1.3593 |
| H3 |
1.0939 |
2.1760 |
| 3.0935 |
2.0124 |
2.0124 |
2.6209 |
2.6209 |
| H4 |
2.1760 |
1.0939 |
3.0935 |
| 2.6209 |
2.6209 |
2.0124 |
2.0124 |
| F5 |
1.3593 |
2.3308 |
2.0124 |
2.6209 |
| 2.2082 |
2.7187 |
3.5025 |
| F6 |
1.3593 |
2.3308 |
2.0124 |
2.6209 |
2.2082 |
| 3.5025 |
2.7187 |
| F7 |
2.3308 |
1.3593 |
2.6209 |
2.0124 |
2.7187 |
3.5025 |
| 2.2082 |
| F8 |
2.3308 |
1.3593 |
2.6209 |
2.0124 |
3.5025 |
2.7187 |
2.2082 |
|
Maximum atom distance is 3.5025Å
between atoms F5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.278 |
|
C1 |
C2 |
F8 |
108.278 |
|
C2 |
C1 |
F5 |
108.278 |
|
C2 |
C1 |
F6 |
108.278 |
|
F5 |
C1 |
F6 |
108.627 |
|
F7 |
C2 |
F8 |
108.627 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.065 |
|
C2 |
C1 |
H3 |
112.065 |
|
H3 |
C1 |
F5 |
109.757 |
|
H3 |
C1 |
F6 |
109.757 |
|
H4 |
C2 |
F7 |
109.757 |
|
H4 |
C2 |
F8 |
109.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.