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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 CF3CH2F (1,1,1,2-tetrafluoroethane)
1A' CS
1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N
BLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3547 |
0.1930 |
0.0000 |
|
-0.4037 |
0.0095 |
0.0000 |
| C2 |
-1.1639 |
0.2618 |
0.0000 |
|
0.8786 |
-0.8070 |
0.0000 |
| F3 |
0.8594 |
1.5131 |
0.0000 |
|
-1.4991 |
-0.8835 |
0.0000 |
| F4 |
0.8594 |
-0.4594 |
1.1327 |
|
-0.5161 |
0.8266 |
1.1327 |
| F5 |
0.8594 |
-0.4594 |
-1.1327 |
|
-0.5161 |
0.8266 |
-1.1327 |
| F6 |
-1.7046 |
-1.0727 |
0.0000 |
|
2.0125 |
0.0805 |
0.0000 |
| H7 |
-1.5032 |
0.7886 |
0.9031 |
|
0.9102 |
-1.4328 |
0.9031 |
| H8 |
-1.5032 |
0.7886 |
-0.9031 |
|
0.9102 |
-1.4328 |
-0.9031 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5202 |
1.4133 |
1.4012 |
1.4012 |
2.4172 |
2.1500 |
2.1500 |
| C2 |
1.5202 |
| 2.3789 |
2.4283 |
2.4283 |
1.4399 |
1.0992 |
1.0992 |
| F3 |
1.4133 |
2.3789 |
| 2.2746 |
2.2746 |
3.6415 |
2.6311 |
2.6311 |
| F4 |
1.4012 |
2.4283 |
2.2746 |
| 2.2654 |
2.8694 |
2.6818 |
3.3592 |
| F5 |
1.4012 |
2.4283 |
2.2746 |
2.2654 |
| 2.8694 |
3.3592 |
2.6818 |
| F6 |
2.4172 |
1.4399 |
3.6415 |
2.8694 |
2.8694 |
| 2.0786 |
2.0786 |
| H7 |
2.1500 |
1.0992 |
2.6311 |
2.6818 |
3.3592 |
2.0786 |
| 1.8063 |
| H8 |
2.1500 |
1.0992 |
2.6311 |
3.3592 |
2.6818 |
2.0786 |
1.8063 |
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Maximum atom distance is 3.6415Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.460 |
|
C2 |
C1 |
F3 |
108.324 |
|
C2 |
C1 |
F4 |
112.387 |
|
C2 |
C1 |
F5 |
112.387 |
|
F3 |
C1 |
F4 |
107.835 |
|
F3 |
C1 |
F5 |
107.835 |
|
F4 |
C1 |
F5 |
107.882 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.274 |
|
C1 |
C2 |
H8 |
109.274 |
|
F6 |
C2 |
H7 |
109.161 |
|
F6 |
C2 |
H8 |
109.161 |
|
H7 |
C2 |
H8 |
110.494 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.