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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=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3900 |
0.2049 |
0.0000 |
|
-0.4398 |
0.0250 |
0.0000 |
| C2 |
-1.2232 |
0.2248 |
0.0000 |
|
0.9330 |
-0.8223 |
0.0000 |
| F3 |
0.8818 |
1.5076 |
0.0000 |
|
-1.5320 |
-0.8387 |
0.0000 |
| F4 |
0.8818 |
-0.4466 |
1.1268 |
|
-0.5261 |
0.8368 |
1.1268 |
| F5 |
0.8818 |
-0.4466 |
-1.1268 |
|
-0.5261 |
0.8368 |
-1.1268 |
| F6 |
-1.7439 |
-1.0758 |
0.0000 |
|
2.0489 |
0.0248 |
0.0000 |
| H7 |
-1.5572 |
0.7875 |
0.9046 |
|
0.9297 |
-1.4767 |
0.9046 |
| H8 |
-1.5572 |
0.7875 |
-0.9046 |
|
0.9297 |
-1.4767 |
-0.9046 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
| 1.6133 |
1.3924 |
1.3914 |
1.3914 |
2.4887 |
2.2246 |
2.2246 |
| C2 |
1.6133 |
| 2.4650 |
2.4802 |
2.4802 |
1.4010 |
1.1164 |
1.1164 |
| F3 |
1.3924 |
2.4650 |
| 2.2558 |
2.2558 |
3.6835 |
2.6991 |
2.6991 |
| F4 |
1.3914 |
2.4802 |
2.2558 |
| 2.2537 |
2.9257 |
2.7424 |
3.4056 |
| F5 |
1.3914 |
2.4802 |
2.2558 |
2.2537 |
| 2.9257 |
3.4056 |
2.7424 |
| F6 |
2.4887 |
1.4010 |
3.6835 |
2.9257 |
2.9257 |
| 2.0797 |
2.0797 |
| H7 |
2.2246 |
1.1164 |
2.6991 |
2.7424 |
3.4056 |
2.0797 |
| 1.8092 |
| H8 |
2.2246 |
1.1164 |
2.6991 |
3.4056 |
2.7424 |
2.0797 |
1.8092 |
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Maximum atom distance is 3.6835Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
111.112 |
|
C2 |
C1 |
F3 |
109.978 |
|
C2 |
C1 |
F4 |
111.052 |
|
C2 |
C1 |
F5 |
111.052 |
|
F3 |
C1 |
F4 |
108.253 |
|
F3 |
C1 |
F5 |
108.253 |
|
F4 |
C1 |
F5 |
108.158 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
107.779 |
|
C1 |
C2 |
H8 |
107.779 |
|
F6 |
C2 |
H7 |
110.898 |
|
F6 |
C2 |
H8 |
110.898 |
|
H7 |
C2 |
H8 |
108.239 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.