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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
BLYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1208 |
-0.6093 |
0.0000 |
|
-0.6211 |
0.0000 |
0.0072 |
C2 |
-0.6103 |
0.7594 |
0.0000 |
|
0.8582 |
0.0000 |
-0.4610 |
F3 |
1.4565 |
-0.4455 |
0.0000 |
|
-0.7046 |
0.0000 |
1.3503 |
F4 |
-0.2352 |
-1.3136 |
1.0978 |
|
-1.2484 |
1.0978 |
-0.4716 |
F5 |
-0.2352 |
-1.3136 |
-1.0978 |
|
-1.2484 |
-1.0978 |
-0.4716 |
F6 |
-0.2352 |
1.4520 |
-1.1104 |
|
1.4705 |
-1.1104 |
0.0346 |
F7 |
-0.2352 |
1.4520 |
1.1104 |
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1.4705 |
1.1104 |
0.0346 |
H8 |
-1.7055 |
0.6177 |
0.0000 |
|
0.9195 |
0.0000 |
-1.5636 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
C1 |
|
1.5517 |
1.3457 |
1.3520 |
1.3520 |
2.3683 |
2.3683 |
2.2002 |
C2 |
1.5517 |
| 2.3924 |
2.3755 |
2.3755 |
1.3615 |
1.3615 |
1.1044 |
F3 |
1.3457 |
2.3924 |
| 2.1955 |
2.1955 |
2.7741 |
2.7741 |
3.3360 |
F4 |
1.3520 |
2.3755 |
2.1955 |
| 2.1955 |
3.5391 |
2.7657 |
2.6641 |
F5 |
1.3520 |
2.3755 |
2.1955 |
2.1955 |
| 2.7657 |
3.5391 |
2.6641 |
F6 |
2.3683 |
1.3615 |
2.7741 |
3.5391 |
2.7657 |
| 2.2209 |
2.0227 |
F7 |
2.3683 |
1.3615 |
2.7741 |
2.7657 |
3.5391 |
2.2209 |
| 2.0227 |
H8 |
2.2002 |
1.1044 |
3.3360 |
2.6641 |
2.6641 |
2.0227 |
2.0227 |
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Maximum atom distance is 3.5391Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.598 |
|
C1 |
C2 |
F7 |
108.598 |
C2 |
C1 |
F3 |
111.121 |
|
C2 |
C1 |
F4 |
109.600 |
C2 |
C1 |
F5 |
109.600 |
|
F3 |
C1 |
F4 |
108.948 |
F3 |
C1 |
F5 |
108.948 |
|
F4 |
C1 |
F5 |
108.578 |
F6 |
C2 |
F7 |
109.296 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.742 |
|
F6 |
C2 |
H8 |
109.787 |
F7 |
C2 |
H8 |
109.787 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.