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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
CCSD(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1172 |
-0.5972 |
0.0000 |
|
-0.6085 |
0.0000 |
0.0072 |
| C2 |
-0.6108 |
0.7415 |
0.0000 |
|
0.8398 |
0.0000 |
-0.4664 |
| F3 |
1.4454 |
-0.4250 |
0.0000 |
|
-0.6797 |
0.0000 |
1.3446 |
| F4 |
-0.2319 |
-1.3010 |
1.0927 |
|
-1.2376 |
1.0927 |
-0.4636 |
| F5 |
-0.2319 |
-1.3010 |
-1.0927 |
|
-1.2376 |
-1.0927 |
-0.4636 |
| F6 |
-0.2319 |
1.4318 |
-1.1083 |
|
1.4501 |
-1.1083 |
0.0311 |
| F7 |
-0.2319 |
1.4318 |
1.1083 |
|
1.4501 |
1.1083 |
0.0311 |
| H8 |
-1.6978 |
0.6061 |
0.0000 |
|
0.9034 |
0.0000 |
-1.5601 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5238 |
1.3393 |
1.3458 |
1.3458 |
2.3381 |
2.3381 |
2.1777 |
| C2 |
1.5238 |
| 2.3640 |
2.3472 |
2.3472 |
1.3595 |
1.3595 |
1.0955 |
| F3 |
1.3393 |
2.3640 |
| 2.1851 |
2.1851 |
2.7367 |
2.7367 |
3.3080 |
| F4 |
1.3458 |
2.3472 |
2.1851 |
| 2.1853 |
3.5089 |
2.7329 |
2.6420 |
| F5 |
1.3458 |
2.3472 |
2.1851 |
2.1853 |
| 2.7329 |
3.5089 |
2.6420 |
| F6 |
2.3381 |
1.3595 |
2.7367 |
3.5089 |
2.7329 |
| 2.2166 |
2.0147 |
| F7 |
2.3381 |
1.3595 |
2.7367 |
2.7329 |
3.5089 |
2.2166 |
| 2.0147 |
| H8 |
2.1777 |
1.0955 |
3.3080 |
2.6420 |
2.6420 |
2.0147 |
2.0147 |
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Maximum atom distance is 3.5089Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.235 |
|
C1 |
C2 |
F7 |
108.235 |
|
C2 |
C1 |
F3 |
111.150 |
|
C2 |
C1 |
F4 |
109.604 |
|
C2 |
C1 |
F5 |
109.604 |
|
F3 |
C1 |
F4 |
108.936 |
|
F3 |
C1 |
F5 |
108.936 |
|
F4 |
C1 |
F5 |
108.563 |
|
F6 |
C2 |
F7 |
109.217 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.435 |
|
F6 |
C2 |
H8 |
109.834 |
|
F7 |
C2 |
H8 |
109.834 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.