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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 CF3CHF2 (pentafluoroethane)
1A' CS
1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1192 |
-0.5972 |
0.0000 |
|
-0.6090 |
0.0000 |
0.0066 |
| C2 |
-0.5946 |
0.7445 |
0.0000 |
|
0.8416 |
0.0000 |
-0.4466 |
| F3 |
1.4175 |
-0.4505 |
0.0000 |
|
-0.7050 |
0.0000 |
1.3097 |
| F4 |
-0.2289 |
-1.2813 |
1.0645 |
|
-1.2168 |
1.0645 |
-0.4620 |
| F5 |
-0.2289 |
-1.2813 |
-1.0645 |
|
-1.2168 |
-1.0645 |
-0.4620 |
| F6 |
-0.2289 |
1.4237 |
-1.0783 |
|
1.4415 |
-1.0783 |
0.0385 |
| F7 |
-0.2289 |
1.4237 |
1.0783 |
|
1.4415 |
1.0783 |
0.0385 |
| H8 |
-1.6649 |
0.6072 |
0.0000 |
|
0.9048 |
0.0000 |
-1.5238 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5197 |
1.3066 |
1.3124 |
1.3124 |
2.3170 |
2.3170 |
2.1526 |
| C2 |
1.5197 |
| 2.3401 |
2.3175 |
2.3175 |
1.3259 |
1.3259 |
1.0791 |
| F3 |
1.3066 |
2.3401 |
| 2.1294 |
2.1294 |
2.7177 |
2.7177 |
3.2588 |
| F4 |
1.3124 |
2.3175 |
2.1294 |
| 2.1291 |
3.4510 |
2.7051 |
2.6004 |
| F5 |
1.3124 |
2.3175 |
2.1294 |
2.1291 |
| 2.7051 |
3.4510 |
2.6004 |
| F6 |
2.3170 |
1.3259 |
2.7177 |
3.4510 |
2.7051 |
| 2.1566 |
1.9727 |
| F7 |
2.3170 |
1.3259 |
2.7177 |
2.7051 |
3.4510 |
2.1566 |
| 1.9727 |
| H8 |
2.1526 |
1.0791 |
3.2588 |
2.6004 |
2.6004 |
1.9727 |
1.9727 |
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Maximum atom distance is 3.4510Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.831 |
|
C1 |
C2 |
F7 |
108.831 |
|
C2 |
C1 |
F3 |
111.563 |
|
C2 |
C1 |
F4 |
109.610 |
|
C2 |
C1 |
F5 |
109.610 |
|
F3 |
C1 |
F4 |
108.791 |
|
F3 |
C1 |
F5 |
108.791 |
|
F4 |
C1 |
F5 |
108.414 |
|
F6 |
C2 |
F7 |
108.839 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.706 |
|
F6 |
C2 |
H8 |
109.798 |
|
F7 |
C2 |
H8 |
109.798 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.