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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3568 |
0.1990 |
0.0000 |
|
-0.4085 |
0.0084 |
0.0000 |
| C2 |
-1.1539 |
0.2319 |
0.0000 |
|
0.8789 |
-0.7828 |
0.0000 |
| F3 |
0.8254 |
1.4493 |
0.0000 |
|
-1.4442 |
-0.8343 |
0.0000 |
| F4 |
0.8254 |
-0.4257 |
1.0762 |
|
-0.4975 |
0.7842 |
1.0762 |
| F5 |
0.8254 |
-0.4257 |
-1.0762 |
|
-0.4975 |
0.7842 |
-1.0762 |
| F6 |
-1.6124 |
-1.0529 |
0.0000 |
|
1.9234 |
0.0947 |
0.0000 |
| H7 |
-1.4952 |
0.7545 |
0.8950 |
|
0.9096 |
-1.4062 |
0.8950 |
| H8 |
-1.4952 |
0.7545 |
-0.8950 |
|
0.9096 |
-1.4062 |
-0.8950 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5111 |
1.3352 |
1.3297 |
1.3297 |
2.3334 |
2.1306 |
2.1306 |
| C2 |
1.5111 |
| 2.3237 |
2.3469 |
2.3469 |
1.3641 |
1.0912 |
1.0912 |
| F3 |
1.3352 |
2.3237 |
| 2.1619 |
2.1619 |
3.4934 |
2.5824 |
2.5824 |
| F4 |
1.3297 |
2.3469 |
2.1619 |
| 2.1524 |
2.7376 |
2.6097 |
3.2655 |
| F5 |
1.3297 |
2.3469 |
2.1619 |
2.1524 |
| 2.7376 |
3.2655 |
2.6097 |
| F6 |
2.3334 |
1.3641 |
3.4934 |
2.7376 |
2.7376 |
| 2.0203 |
2.0203 |
| H7 |
2.1306 |
1.0912 |
2.5824 |
2.6097 |
3.2655 |
2.0203 |
| 1.7900 |
| H8 |
2.1306 |
1.0912 |
2.5824 |
3.2655 |
2.6097 |
2.0203 |
1.7900 |
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Maximum atom distance is 3.4934Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.394 |
|
C2 |
C1 |
F3 |
109.297 |
|
C2 |
C1 |
F4 |
111.255 |
|
C2 |
C1 |
F5 |
111.255 |
|
F3 |
C1 |
F4 |
108.437 |
|
F3 |
C1 |
F5 |
108.437 |
|
F4 |
C1 |
F5 |
108.072 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.851 |
|
C1 |
C2 |
H8 |
108.851 |
|
F6 |
C2 |
H7 |
110.243 |
|
F6 |
C2 |
H8 |
110.243 |
|
H7 |
C2 |
H8 |
110.211 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.