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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
wB97X-D/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1234 |
-0.6091 |
0.0000 |
|
-0.6214 |
0.0000 |
0.0079 |
| C2 |
-0.6071 |
0.7605 |
0.0000 |
|
0.8602 |
0.0000 |
-0.4549 |
| F3 |
1.4529 |
-0.4629 |
0.0000 |
|
-0.7252 |
0.0000 |
1.3413 |
| F4 |
-0.2356 |
-1.3098 |
1.0902 |
|
-1.2431 |
1.0902 |
-0.4752 |
| F5 |
-0.2356 |
-1.3098 |
-1.0902 |
|
-1.2431 |
-1.0902 |
-0.4752 |
| F6 |
-0.2356 |
1.4562 |
-1.1031 |
|
1.4746 |
-1.1031 |
0.0396 |
| F7 |
-0.2356 |
1.4562 |
1.1031 |
|
1.4746 |
1.1031 |
0.0396 |
| H8 |
-1.6935 |
0.6219 |
0.0000 |
|
0.9262 |
0.0000 |
-1.5481 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5522 |
1.3375 |
1.3448 |
1.3448 |
2.3688 |
2.3688 |
2.1946 |
| C2 |
1.5522 |
| 2.3958 |
2.3691 |
2.3691 |
1.3560 |
1.3560 |
1.0952 |
| F3 |
1.3375 |
2.3958 |
| 2.1810 |
2.1810 |
2.7840 |
2.7840 |
3.3281 |
| F4 |
1.3448 |
2.3691 |
2.1810 |
| 2.1805 |
3.5301 |
2.7660 |
2.6543 |
| F5 |
1.3448 |
2.3691 |
2.1810 |
2.1805 |
| 2.7660 |
3.5301 |
2.6543 |
| F6 |
2.3688 |
1.3560 |
2.7840 |
3.5301 |
2.7660 |
| 2.2062 |
2.0096 |
| F7 |
2.3688 |
1.3560 |
2.7840 |
2.7660 |
3.5301 |
2.2062 |
| 2.0096 |
| H8 |
2.1946 |
1.0952 |
3.3281 |
2.6543 |
2.6543 |
2.0096 |
2.0096 |
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Maximum atom distance is 3.5301Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.891 |
|
C1 |
C2 |
F7 |
108.891 |
|
C2 |
C1 |
F3 |
111.797 |
|
C2 |
C1 |
F4 |
109.520 |
|
C2 |
C1 |
F5 |
109.520 |
|
F3 |
C1 |
F4 |
108.800 |
|
F3 |
C1 |
F5 |
108.800 |
|
F4 |
C1 |
F5 |
108.333 |
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F6 |
C2 |
F7 |
108.874 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.799 |
|
F6 |
C2 |
H8 |
109.676 |
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F7 |
C2 |
H8 |
109.676 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.