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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
mPW1PW91/6-311G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2427 |
0.7194 |
0.0000 |
|
0.0310 |
-0.2407 |
0.7194 |
C2 |
0.2427 |
-0.7194 |
0.0000 |
|
-0.0310 |
0.2407 |
-0.7194 |
H3 |
-1.3325 |
0.7847 |
0.0000 |
|
0.1700 |
-1.3216 |
0.7847 |
H4 |
1.3325 |
-0.7847 |
0.0000 |
|
-0.1700 |
1.3216 |
-0.7847 |
F5 |
0.2427 |
1.3404 |
1.0960 |
|
1.0561 |
0.3805 |
1.3404 |
F6 |
0.2427 |
1.3404 |
-1.0960 |
|
-1.1180 |
0.1008 |
1.3404 |
F7 |
-0.2427 |
-1.3404 |
1.0960 |
|
1.1180 |
-0.1008 |
-1.3404 |
F8 |
-0.2427 |
-1.3404 |
-1.0960 |
|
-1.0561 |
-0.3805 |
-1.3404 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5185 |
1.0918 |
2.1780 |
1.3500 |
1.3500 |
2.3333 |
2.3333 |
C2 |
1.5185 |
| 2.1780 |
1.0918 |
2.3333 |
2.3333 |
1.3500 |
1.3500 |
H3 |
1.0918 |
2.1780 |
| 3.0928 |
1.9978 |
1.9978 |
2.6278 |
2.6278 |
H4 |
2.1780 |
1.0918 |
3.0928 |
| 2.6278 |
2.6278 |
1.9978 |
1.9978 |
F5 |
1.3500 |
2.3333 |
1.9978 |
2.6278 |
| 2.1920 |
2.7245 |
3.4968 |
F6 |
1.3500 |
2.3333 |
1.9978 |
2.6278 |
2.1920 |
| 3.4968 |
2.7245 |
F7 |
2.3333 |
1.3500 |
2.6278 |
1.9978 |
2.7245 |
3.4968 |
| 2.1920 |
F8 |
2.3333 |
1.3500 |
2.6278 |
1.9978 |
3.4968 |
2.7245 |
2.1920 |
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Maximum atom distance is 3.4968Å
between atoms F5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F7 |
108.723 |
|
C1 |
C2 |
F8 |
108.723 |
C2 |
C1 |
F5 |
108.723 |
|
C2 |
C1 |
F6 |
108.723 |
F5 |
C1 |
F6 |
108.559 |
|
F7 |
C2 |
F8 |
108.559 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
112.068 |
|
C2 |
C1 |
H3 |
112.068 |
H3 |
C1 |
F5 |
109.350 |
|
H3 |
C1 |
F6 |
109.350 |
H4 |
C2 |
F7 |
109.350 |
|
H4 |
C2 |
F8 |
109.350 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.