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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
B2PLYP=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1266 |
-0.6534 |
0.0000 |
|
0.0230 |
0.1245 |
-0.6534 |
| C2 |
-0.6210 |
0.8189 |
0.0000 |
|
-0.1128 |
-0.6106 |
0.8189 |
| F3 |
1.5134 |
-0.5058 |
0.0000 |
|
0.2750 |
1.4882 |
-0.5058 |
| F4 |
-0.2477 |
-1.3757 |
1.1342 |
|
1.0703 |
-0.4497 |
-1.3757 |
| F5 |
-0.2477 |
-1.3757 |
-1.1342 |
|
-1.1603 |
-0.0375 |
-1.3757 |
| F6 |
-0.2477 |
1.5379 |
-1.1387 |
|
-1.1647 |
-0.0367 |
1.5379 |
| F7 |
-0.2477 |
1.5379 |
1.1387 |
|
1.0747 |
-0.4505 |
1.5379 |
| H8 |
-1.7362 |
0.6396 |
0.0000 |
|
-0.3155 |
-1.7073 |
0.6396 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
| 1.6513 |
1.3946 |
1.3958 |
1.3958 |
2.4978 |
2.4978 |
2.2676 |
| C2 |
1.6513 |
| 2.5120 |
2.4984 |
2.4984 |
1.3974 |
1.3974 |
1.1296 |
| F3 |
1.3946 |
2.5120 |
| 2.2681 |
2.2681 |
2.9283 |
2.9283 |
3.4455 |
| F4 |
1.3958 |
2.4984 |
2.2681 |
| 2.2683 |
3.6953 |
2.9136 |
2.7501 |
| F5 |
1.3958 |
2.4984 |
2.2681 |
2.2683 |
| 2.9136 |
3.6953 |
2.7501 |
| F6 |
2.4978 |
1.3974 |
2.9283 |
3.6953 |
2.9136 |
| 2.2773 |
2.0783 |
| F7 |
2.4978 |
1.3974 |
2.9283 |
2.9136 |
3.6953 |
2.2773 |
| 2.0783 |
| H8 |
2.2676 |
1.1296 |
3.4455 |
2.7501 |
2.7501 |
2.0783 |
2.0783 |
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Maximum atom distance is 3.6953Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.746 |
|
C1 |
C2 |
F7 |
109.746 |
|
C2 |
C1 |
F3 |
110.844 |
|
C2 |
C1 |
F4 |
109.876 |
|
C2 |
C1 |
F5 |
109.876 |
|
F3 |
C1 |
F4 |
108.752 |
|
F3 |
C1 |
F5 |
108.752 |
|
F4 |
C1 |
F5 |
108.697 |
|
F6 |
C2 |
F7 |
109.140 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.782 |
|
F6 |
C2 |
H8 |
110.206 |
|
F7 |
C2 |
H8 |
110.206 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.