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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
LSDA/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1178 |
-0.5971 |
0.0000 |
|
0.0215 |
0.1158 |
-0.5971 |
| C2 |
-0.6008 |
0.7422 |
0.0000 |
|
-0.1096 |
-0.5907 |
0.7422 |
| F3 |
1.4312 |
-0.4309 |
0.0000 |
|
0.2611 |
1.4072 |
-0.4309 |
| F4 |
-0.2302 |
-1.2901 |
1.0805 |
|
1.0203 |
-0.4234 |
-1.2901 |
| F5 |
-0.2302 |
-1.2901 |
-1.0805 |
|
-1.1043 |
-0.0292 |
-1.2901 |
| F6 |
-0.2302 |
1.4241 |
-1.0918 |
|
-1.1154 |
-0.0271 |
1.4241 |
| F7 |
-0.2302 |
1.4241 |
1.0918 |
|
1.0315 |
-0.4255 |
1.4241 |
| H8 |
-1.6968 |
0.5959 |
0.0000 |
|
-0.3096 |
-1.6683 |
0.5959 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5199 |
1.3239 |
1.3299 |
1.3299 |
2.3234 |
2.3234 |
2.1717 |
| C2 |
1.5199 |
| 2.3463 |
2.3313 |
2.3313 |
1.3395 |
1.3395 |
1.1057 |
| F3 |
1.3239 |
2.3463 |
| 2.1600 |
2.1600 |
2.7190 |
2.7190 |
3.2922 |
| F4 |
1.3299 |
2.3313 |
2.1600 |
| 2.1610 |
3.4764 |
2.7142 |
2.6221 |
| F5 |
1.3299 |
2.3313 |
2.1600 |
2.1610 |
| 2.7142 |
3.4764 |
2.6221 |
| F6 |
2.3234 |
1.3395 |
2.7190 |
3.4764 |
2.7142 |
| 2.1836 |
2.0072 |
| F7 |
2.3234 |
1.3395 |
2.7190 |
2.7142 |
3.4764 |
2.1836 |
| 2.0072 |
| H8 |
2.1717 |
1.1057 |
3.2922 |
2.6221 |
2.6221 |
2.0072 |
2.0072 |
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Maximum atom distance is 3.4764Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.527 |
|
C1 |
C2 |
F7 |
108.527 |
|
C2 |
C1 |
F3 |
111.002 |
|
C2 |
C1 |
F4 |
109.598 |
|
C2 |
C1 |
F5 |
109.598 |
|
F3 |
C1 |
F4 |
108.967 |
|
F3 |
C1 |
F5 |
108.967 |
|
F4 |
C1 |
F5 |
108.668 |
|
F6 |
C2 |
F7 |
109.187 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.612 |
|
F6 |
C2 |
H8 |
109.975 |
|
F7 |
C2 |
H8 |
109.975 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.