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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
MP2/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3603 |
0.1922 |
0.0000 |
|
-0.4080 |
0.0181 |
0.0000 |
| C2 |
-1.1676 |
0.2486 |
0.0000 |
|
0.8783 |
-0.8085 |
0.0000 |
| F3 |
0.8467 |
1.4635 |
0.0000 |
|
-1.4740 |
-0.8284 |
0.0000 |
| F4 |
0.8467 |
-0.4386 |
1.0931 |
|
-0.5054 |
0.8086 |
1.0931 |
| F5 |
0.8467 |
-0.4386 |
-1.0931 |
|
-0.5054 |
0.8086 |
-1.0931 |
| F6 |
-1.6681 |
-1.0502 |
0.0000 |
|
1.9704 |
0.0544 |
0.0000 |
| H7 |
-1.5021 |
0.7648 |
0.9028 |
|
0.9033 |
-1.4231 |
0.9028 |
| H8 |
-1.5021 |
0.7648 |
-0.9028 |
|
0.9033 |
-1.4231 |
-0.9028 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5290 |
1.3612 |
1.3525 |
1.3525 |
2.3787 |
2.1474 |
2.1474 |
| C2 |
1.5290 |
| 2.3523 |
2.3926 |
2.3926 |
1.3919 |
1.0924 |
1.0924 |
| F3 |
1.3612 |
2.3523 |
| 2.1939 |
2.1939 |
3.5557 |
2.6115 |
2.6115 |
| F4 |
1.3525 |
2.3926 |
2.1939 |
| 2.1862 |
2.8095 |
2.6459 |
3.3088 |
| F5 |
1.3525 |
2.3926 |
2.1939 |
2.1862 |
| 2.8095 |
3.3088 |
2.6459 |
| F6 |
2.3787 |
1.3919 |
3.5557 |
2.8095 |
2.8095 |
| 2.0338 |
2.0338 |
| H7 |
2.1474 |
1.0924 |
2.6115 |
2.6459 |
3.3088 |
2.0338 |
| 1.8056 |
| H8 |
2.1474 |
1.0924 |
2.6115 |
3.3088 |
2.6459 |
2.0338 |
1.8056 |
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Maximum atom distance is 3.5557Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.962 |
|
C2 |
C1 |
F3 |
108.819 |
|
C2 |
C1 |
F4 |
112.121 |
|
C2 |
C1 |
F5 |
112.121 |
|
F3 |
C1 |
F4 |
107.885 |
|
F3 |
C1 |
F5 |
107.885 |
|
F4 |
C1 |
F5 |
107.840 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.870 |
|
C1 |
C2 |
H8 |
108.870 |
|
F6 |
C2 |
H7 |
109.315 |
|
F6 |
C2 |
H8 |
109.315 |
|
H7 |
C2 |
H8 |
111.469 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.