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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
MP2/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1216 |
-0.6024 |
0.0000 |
|
0.0225 |
0.1195 |
-0.6024 |
C2 |
-0.6358 |
0.7549 |
0.0000 |
|
-0.1177 |
-0.6248 |
0.7549 |
F3 |
1.5150 |
-0.4547 |
0.0000 |
|
0.2803 |
1.4888 |
-0.4547 |
F4 |
-0.2452 |
-1.3522 |
1.1400 |
|
1.0750 |
-0.4519 |
-1.3522 |
F5 |
-0.2452 |
-1.3522 |
-1.1400 |
|
-1.1657 |
-0.0300 |
-1.3522 |
F6 |
-0.2452 |
1.4939 |
-1.1555 |
|
-1.1809 |
-0.0271 |
1.4939 |
F7 |
-0.2452 |
1.4939 |
1.1555 |
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1.0902 |
-0.4547 |
1.4939 |
H8 |
-1.7235 |
0.6274 |
0.0000 |
|
-0.3189 |
-1.6937 |
0.6274 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
C1 |
|
1.5543 |
1.4012 |
1.4130 |
1.4130 |
2.4216 |
2.4216 |
2.2174 |
C2 |
1.5543 |
| 2.4676 |
2.4274 |
2.4274 |
1.4261 |
1.4261 |
1.0951 |
F3 |
1.4012 |
2.4676 |
| 2.2811 |
2.2811 |
2.8689 |
2.8689 |
3.4145 |
F4 |
1.4130 |
2.4274 |
2.2811 |
| 2.2801 |
3.6564 |
2.8461 |
2.7210 |
F5 |
1.4130 |
2.4274 |
2.2811 |
2.2801 |
| 2.8461 |
3.6564 |
2.7210 |
F6 |
2.4216 |
1.4261 |
2.8689 |
3.6564 |
2.8461 |
| 2.3110 |
2.0667 |
F7 |
2.4216 |
1.4261 |
2.8689 |
2.8461 |
3.6564 |
2.3110 |
| 2.0667 |
H8 |
2.2174 |
1.0951 |
3.4145 |
2.7210 |
2.7210 |
2.0667 |
2.0667 |
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Maximum atom distance is 3.6564Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.602 |
|
C1 |
C2 |
F7 |
108.602 |
C2 |
C1 |
F3 |
113.116 |
|
C2 |
C1 |
F4 |
109.688 |
C2 |
C1 |
F5 |
109.688 |
|
F3 |
C1 |
F4 |
108.305 |
F3 |
C1 |
F5 |
108.305 |
|
F4 |
C1 |
F5 |
107.576 |
F6 |
C2 |
F7 |
108.235 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.478 |
|
F6 |
C2 |
H8 |
109.415 |
F7 |
C2 |
H8 |
109.415 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.