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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
QCISD/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2474 |
0.7159 |
0.0000 |
|
0.0318 |
-0.2454 |
0.7159 |
| C2 |
0.2474 |
-0.7159 |
0.0000 |
|
-0.0318 |
0.2454 |
-0.7159 |
| H3 |
-1.3400 |
0.7751 |
0.0000 |
|
0.1724 |
-1.3289 |
0.7751 |
| H4 |
1.3400 |
-0.7751 |
0.0000 |
|
-0.1724 |
1.3289 |
-0.7751 |
| F5 |
0.2474 |
1.3381 |
1.1066 |
|
1.0656 |
0.3877 |
1.3381 |
| F6 |
0.2474 |
1.3381 |
-1.1066 |
|
-1.1293 |
0.1030 |
1.3381 |
| F7 |
-0.2474 |
-1.3381 |
1.1066 |
|
1.1293 |
-0.1030 |
-1.3381 |
| F8 |
-0.2474 |
-1.3381 |
-1.1066 |
|
-1.0656 |
-0.3877 |
-1.3381 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5148 |
1.0942 |
2.1778 |
1.3626 |
1.3626 |
2.3331 |
2.3331 |
| C2 |
1.5148 |
| 2.1778 |
1.0942 |
2.3331 |
2.3331 |
1.3626 |
1.3626 |
| H3 |
1.0942 |
2.1778 |
| 3.0961 |
2.0154 |
2.0154 |
2.6238 |
2.6238 |
| H4 |
2.1778 |
1.0942 |
3.0961 |
| 2.6238 |
2.6238 |
2.0154 |
2.0154 |
| F5 |
1.3626 |
2.3331 |
2.0154 |
2.6238 |
| 2.2132 |
2.7217 |
3.5080 |
| F6 |
1.3626 |
2.3331 |
2.0154 |
2.6238 |
2.2132 |
| 3.5080 |
2.7217 |
| F7 |
2.3331 |
1.3626 |
2.6238 |
2.0154 |
2.7217 |
3.5080 |
| 2.2132 |
| F8 |
2.3331 |
1.3626 |
2.6238 |
2.0154 |
3.5080 |
2.7217 |
2.2132 |
|
Maximum atom distance is 3.5080Å
between atoms F5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.241 |
|
C1 |
C2 |
F8 |
108.241 |
|
C2 |
C1 |
F5 |
108.241 |
|
C2 |
C1 |
F6 |
108.241 |
|
F5 |
C1 |
F6 |
108.610 |
|
F7 |
C2 |
F8 |
108.610 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.168 |
|
C2 |
C1 |
H3 |
112.168 |
|
H3 |
C1 |
F5 |
109.749 |
|
H3 |
C1 |
F6 |
109.749 |
|
H4 |
C2 |
F7 |
109.749 |
|
H4 |
C2 |
F8 |
109.749 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.