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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 CHF2CHF2 (1,1,2,2-tetrafluoroethane)
1AG C2H
1910171554
InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H INChIKey=WXGNWUVNYMJENI-UHFFFAOYSA-N
B3PW91/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2439 |
0.7210 |
0.0000 |
|
0.6838 |
0.0000 |
-0.3344 |
| C2 |
0.2439 |
-0.7210 |
0.0000 |
|
-0.6838 |
0.0000 |
0.3344 |
| H3 |
-1.3383 |
0.7774 |
0.0000 |
|
0.5992 |
0.0000 |
-1.4270 |
| H4 |
1.3383 |
-0.7774 |
0.0000 |
|
-0.5992 |
0.0000 |
1.4270 |
| F5 |
0.2439 |
1.3410 |
1.1020 |
|
1.3612 |
1.1020 |
0.0697 |
| F6 |
0.2439 |
1.3410 |
-1.1020 |
|
1.3612 |
-1.1020 |
0.0697 |
| F7 |
-0.2439 |
-1.3410 |
1.1020 |
|
-1.3612 |
1.1020 |
-0.0697 |
| F8 |
-0.2439 |
-1.3410 |
-1.1020 |
|
-1.3612 |
-1.1020 |
-0.0697 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5223 |
1.0959 |
2.1791 |
1.3552 |
1.3552 |
2.3380 |
2.3380 |
| C2 |
1.5223 |
| 2.1791 |
1.0959 |
2.3380 |
2.3380 |
1.3552 |
1.3552 |
| H3 |
1.0959 |
2.1791 |
| 3.0954 |
2.0088 |
2.0088 |
2.6267 |
2.6267 |
| H4 |
2.1791 |
1.0959 |
3.0954 |
| 2.6267 |
2.6267 |
2.0088 |
2.0088 |
| F5 |
1.3552 |
2.3380 |
2.0088 |
2.6267 |
| 2.2040 |
2.7259 |
3.5055 |
| F6 |
1.3552 |
2.3380 |
2.0088 |
2.6267 |
2.2040 |
| 3.5055 |
2.7259 |
| F7 |
2.3380 |
1.3552 |
2.6267 |
2.0088 |
2.7259 |
3.5055 |
| 2.2040 |
| F8 |
2.3380 |
1.3552 |
2.6267 |
2.0088 |
3.5055 |
2.7259 |
2.2040 |
|
Maximum atom distance is 3.5055Å
between atoms F5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.542 |
|
C1 |
C2 |
F8 |
108.542 |
|
C2 |
C1 |
F5 |
108.542 |
|
C2 |
C1 |
F6 |
108.542 |
|
F5 |
C1 |
F6 |
108.808 |
|
F7 |
C2 |
F8 |
108.808 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.638 |
|
C2 |
C1 |
H3 |
111.638 |
|
H3 |
C1 |
F5 |
109.627 |
|
H3 |
C1 |
F6 |
109.627 |
|
H4 |
C2 |
F7 |
109.627 |
|
H4 |
C2 |
F8 |
109.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.