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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
B3LYPultrafine/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1208 |
-0.6029 |
0.0000 |
|
-0.6149 |
0.0000 |
0.0072 |
C2 |
-0.6027 |
0.7519 |
0.0000 |
|
0.8504 |
0.0000 |
-0.4532 |
F3 |
1.4479 |
-0.4538 |
0.0000 |
|
-0.7139 |
0.0000 |
1.3389 |
F4 |
-0.2348 |
-1.3035 |
1.0886 |
|
-1.2376 |
1.0886 |
-0.4719 |
F5 |
-0.2348 |
-1.3035 |
-1.0886 |
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-1.2376 |
-1.0886 |
-0.4719 |
F6 |
-0.2348 |
1.4465 |
-1.1021 |
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1.4650 |
-1.1021 |
0.0369 |
F7 |
-0.2348 |
1.4465 |
1.1021 |
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1.4650 |
1.1021 |
0.0369 |
H8 |
-1.6865 |
0.6168 |
0.0000 |
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0.9182 |
0.0000 |
-1.5432 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
C1 |
|
1.5359 |
1.3355 |
1.3425 |
1.3425 |
2.3540 |
2.3540 |
2.1804 |
C2 |
1.5359 |
| 2.3788 |
2.3548 |
2.3548 |
1.3537 |
1.3537 |
1.0921 |
F3 |
1.3355 |
2.3788 |
| 2.1768 |
2.1768 |
2.7672 |
2.7672 |
3.3122 |
F4 |
1.3425 |
2.3548 |
2.1768 |
| 2.1771 |
3.5159 |
2.7501 |
2.6420 |
F5 |
1.3425 |
2.3548 |
2.1768 |
2.1771 |
| 2.7501 |
3.5159 |
2.6420 |
F6 |
2.3540 |
1.3537 |
2.7672 |
3.5159 |
2.7501 |
| 2.2042 |
2.0026 |
F7 |
2.3540 |
1.3537 |
2.7672 |
2.7501 |
3.5159 |
2.2042 |
| 2.0026 |
H8 |
2.1804 |
1.0921 |
3.3122 |
2.6420 |
2.6420 |
2.0026 |
2.0026 |
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Maximum atom distance is 3.5159Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.940 |
|
C1 |
C2 |
F7 |
108.940 |
C2 |
C1 |
F3 |
111.692 |
|
C2 |
C1 |
F4 |
109.607 |
C2 |
C1 |
F5 |
109.607 |
|
F3 |
C1 |
F4 |
108.754 |
F3 |
C1 |
F5 |
108.754 |
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F4 |
C1 |
F5 |
108.358 |
F6 |
C2 |
F7 |
109.005 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.998 |
|
F6 |
C2 |
H8 |
109.463 |
F7 |
C2 |
H8 |
109.463 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.