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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
QCISD(T)/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1172 |
-0.5973 |
0.0000 |
|
-0.6086 |
0.0000 |
0.0071 |
C2 |
-0.6110 |
0.7416 |
0.0000 |
|
0.8400 |
0.0000 |
-0.4667 |
F3 |
1.4460 |
-0.4250 |
0.0000 |
|
-0.6797 |
0.0000 |
1.3452 |
F4 |
-0.2320 |
-1.3015 |
1.0932 |
|
-1.2380 |
1.0932 |
-0.4638 |
F5 |
-0.2320 |
-1.3015 |
-1.0932 |
|
-1.2380 |
-1.0932 |
-0.4638 |
F6 |
-0.2320 |
1.4322 |
-1.1088 |
|
1.4505 |
-1.1088 |
0.0311 |
F7 |
-0.2320 |
1.4322 |
1.1088 |
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1.4505 |
1.1088 |
0.0311 |
H8 |
-1.6983 |
0.6065 |
0.0000 |
|
0.9039 |
0.0000 |
-1.5605 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
C1 |
|
1.5241 |
1.3399 |
1.3465 |
1.3465 |
2.3388 |
2.3388 |
2.1783 |
C2 |
1.5241 |
| 2.3648 |
2.3480 |
2.3480 |
1.3601 |
1.3601 |
1.0957 |
F3 |
1.3399 |
2.3648 |
| 2.1861 |
2.1861 |
2.7375 |
2.7375 |
3.3091 |
F4 |
1.3465 |
2.3480 |
2.1861 |
| 2.1863 |
3.5102 |
2.7337 |
2.6430 |
F5 |
1.3465 |
2.3480 |
2.1861 |
2.1863 |
| 2.7337 |
3.5102 |
2.6430 |
F6 |
2.3388 |
1.3601 |
2.7375 |
3.5102 |
2.7337 |
| 2.2176 |
2.0152 |
F7 |
2.3388 |
1.3601 |
2.7375 |
2.7337 |
3.5102 |
2.2176 |
| 2.0152 |
H8 |
2.1783 |
1.0957 |
3.3091 |
2.6430 |
2.6430 |
2.0152 |
2.0152 |
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Maximum atom distance is 3.5102Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.233 |
|
C1 |
C2 |
F7 |
108.233 |
C2 |
C1 |
F3 |
111.154 |
|
C2 |
C1 |
F4 |
109.606 |
C2 |
C1 |
F5 |
109.606 |
|
F3 |
C1 |
F4 |
108.933 |
F3 |
C1 |
F5 |
108.933 |
|
F4 |
C1 |
F5 |
108.562 |
F6 |
C2 |
F7 |
109.215 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
111.457 |
|
F6 |
C2 |
H8 |
109.825 |
F7 |
C2 |
H8 |
109.825 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.