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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 CF3CH2F (1,1,1,2-tetrafluoroethane)
1A' CS
1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3602 |
0.1892 |
0.0000 |
|
0.4066 |
-0.0118 |
0.0000 |
| C2 |
-1.1544 |
0.2436 |
0.0000 |
|
-0.8865 |
0.7785 |
0.0000 |
| F3 |
0.8407 |
1.4483 |
0.0000 |
|
1.4429 |
0.8498 |
0.0000 |
| F4 |
0.8407 |
-0.4371 |
1.0827 |
|
0.5182 |
-0.7932 |
1.0827 |
| F5 |
0.8407 |
-0.4371 |
-1.0827 |
|
0.5182 |
-0.7932 |
-1.0827 |
| F6 |
-1.6614 |
-1.0333 |
0.0000 |
|
-1.9546 |
-0.0856 |
0.0000 |
| H7 |
-1.4898 |
0.7678 |
0.8989 |
|
-0.9218 |
1.3998 |
0.8989 |
| H8 |
-1.4898 |
0.7678 |
-0.8989 |
|
-0.9218 |
1.3998 |
-0.8989 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5155 |
1.3477 |
1.3399 |
1.3399 |
2.3624 |
2.1366 |
2.1366 |
| C2 |
1.5155 |
| 2.3305 |
2.3698 |
2.3698 |
1.3739 |
1.0932 |
1.0932 |
| F3 |
1.3477 |
2.3305 |
| 2.1741 |
2.1741 |
3.5240 |
2.5889 |
2.5889 |
| F4 |
1.3399 |
2.3698 |
2.1741 |
| 2.1654 |
2.7907 |
2.6300 |
3.2878 |
| F5 |
1.3399 |
2.3698 |
2.1741 |
2.1654 |
| 2.7907 |
3.2878 |
2.6300 |
| F6 |
2.3624 |
1.3739 |
3.5240 |
2.7907 |
2.7907 |
| 2.0202 |
2.0202 |
| H7 |
2.1366 |
1.0932 |
2.5889 |
2.6300 |
3.2878 |
2.0202 |
| 1.7977 |
| H8 |
2.1366 |
1.0932 |
2.5889 |
3.2878 |
2.6300 |
2.0202 |
1.7977 |
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Maximum atom distance is 3.5240Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.597 |
|
C2 |
C1 |
F3 |
108.828 |
|
C2 |
C1 |
F4 |
112.036 |
|
C2 |
C1 |
F5 |
112.036 |
|
F3 |
C1 |
F4 |
107.988 |
|
F3 |
C1 |
F5 |
107.988 |
|
F4 |
C1 |
F5 |
107.811 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.898 |
|
C1 |
C2 |
H8 |
108.898 |
|
F6 |
C2 |
H7 |
109.410 |
|
F6 |
C2 |
H8 |
109.410 |
|
H7 |
C2 |
H8 |
110.611 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.