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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
PBEPBEultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1217 |
-0.6064 |
0.0000 |
|
-0.6185 |
0.0000 |
0.0076 |
| C2 |
-0.6108 |
0.7561 |
0.0000 |
|
0.8559 |
0.0000 |
-0.4607 |
| F3 |
1.4651 |
-0.4548 |
0.0000 |
|
-0.7175 |
0.0000 |
1.3559 |
| F4 |
-0.2372 |
-1.3178 |
1.1020 |
|
-1.2514 |
1.1020 |
-0.4765 |
| F5 |
-0.2372 |
-1.3178 |
-1.1020 |
|
-1.2514 |
-1.1020 |
-0.4765 |
| F6 |
-0.2372 |
1.4608 |
-1.1145 |
|
1.4795 |
-1.1145 |
0.0366 |
| F7 |
-0.2372 |
1.4608 |
1.1145 |
|
1.4795 |
1.1145 |
0.0366 |
| H8 |
-1.7105 |
0.6216 |
0.0000 |
|
0.9268 |
0.0000 |
-1.5663 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5470 |
1.3519 |
1.3599 |
1.3599 |
2.3758 |
2.3758 |
2.2057 |
| C2 |
1.5470 |
| 2.4033 |
2.3781 |
2.3781 |
1.3704 |
1.3704 |
1.1079 |
| F3 |
1.3519 |
2.4033 |
| 2.2039 |
2.2039 |
2.7945 |
2.7945 |
3.3530 |
| F4 |
1.3599 |
2.3781 |
2.2039 |
| 2.2039 |
3.5543 |
2.7786 |
2.6732 |
| F5 |
1.3599 |
2.3781 |
2.2039 |
2.2039 |
| 2.7786 |
3.5543 |
2.6732 |
| F6 |
2.3758 |
1.3704 |
2.7945 |
3.5543 |
2.7786 |
| 2.2289 |
2.0290 |
| F7 |
2.3758 |
1.3704 |
2.7945 |
2.7786 |
3.5543 |
2.2289 |
| 2.0290 |
| H8 |
2.2057 |
1.1079 |
3.3530 |
2.6732 |
2.6732 |
2.0290 |
2.0290 |
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Maximum atom distance is 3.5543Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.893 |
|
C1 |
C2 |
F7 |
108.893 |
|
C2 |
C1 |
F3 |
111.820 |
|
C2 |
C1 |
F4 |
109.620 |
|
C2 |
C1 |
F5 |
109.620 |
|
F3 |
C1 |
F4 |
108.722 |
|
F3 |
C1 |
F5 |
108.722 |
|
F4 |
C1 |
F5 |
108.260 |
|
F6 |
C2 |
F7 |
108.822 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.288 |
|
F6 |
C2 |
H8 |
109.452 |
|
F7 |
C2 |
H8 |
109.452 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.