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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1346 |
-0.6798 |
0.0000 |
|
0.0247 |
0.1323 |
-0.6798 |
| C2 |
-0.6313 |
0.8563 |
0.0000 |
|
-0.1157 |
-0.6206 |
0.8563 |
| F3 |
1.5453 |
-0.5372 |
0.0000 |
|
0.2831 |
1.5191 |
-0.5372 |
| F4 |
-0.2546 |
-1.4079 |
1.1546 |
|
1.0884 |
-0.4618 |
-1.4079 |
| F5 |
-0.2546 |
-1.4079 |
-1.1546 |
|
-1.1817 |
-0.0387 |
-1.4079 |
| F6 |
-0.2546 |
1.5804 |
-1.1562 |
|
-1.1833 |
-0.0384 |
1.5804 |
| F7 |
-0.2546 |
1.5804 |
1.1562 |
|
1.0900 |
-0.4621 |
1.5804 |
| H8 |
-1.7618 |
0.6720 |
0.0000 |
|
-0.3228 |
-1.7320 |
0.6720 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
| 1.7164 |
1.4179 |
1.4195 |
1.4195 |
2.5684 |
2.5684 |
2.3289 |
| C2 |
1.7164 |
| 2.5845 |
2.5694 |
2.5694 |
1.4153 |
1.4153 |
1.1454 |
| F3 |
1.4179 |
2.5845 |
| 2.3089 |
2.3089 |
3.0101 |
3.0101 |
3.5213 |
| F4 |
1.4195 |
2.5694 |
2.3089 |
| 2.3093 |
3.7776 |
2.9883 |
2.8162 |
| F5 |
1.4195 |
2.5694 |
2.3089 |
2.3093 |
| 2.9883 |
3.7776 |
2.8162 |
| F6 |
2.5684 |
1.4153 |
3.0101 |
3.7776 |
2.9883 |
| 2.3124 |
2.1056 |
| F7 |
2.5684 |
1.4153 |
3.0101 |
2.9883 |
3.7776 |
2.3124 |
| 2.1056 |
| H8 |
2.3289 |
1.1454 |
3.5213 |
2.8162 |
2.8162 |
2.1056 |
2.1056 |
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Maximum atom distance is 3.7776Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.821 |
|
C1 |
C2 |
F7 |
109.821 |
|
C2 |
C1 |
F3 |
110.731 |
|
C2 |
C1 |
F4 |
109.679 |
|
C2 |
C1 |
F5 |
109.679 |
|
F3 |
C1 |
F4 |
108.926 |
|
F3 |
C1 |
F5 |
108.926 |
|
F4 |
C1 |
F5 |
108.866 |
|
F6 |
C2 |
F7 |
109.560 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.241 |
|
F6 |
C2 |
H8 |
110.184 |
|
F7 |
C2 |
H8 |
110.184 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.