|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3657 |
0.1887 |
0.0000 |
|
0.4113 |
-0.0125 |
0.0000 |
| C2 |
-1.1618 |
0.2459 |
0.0000 |
|
-0.8965 |
0.7788 |
0.0000 |
| F3 |
0.8498 |
1.4590 |
0.0000 |
|
1.4510 |
0.8633 |
0.0000 |
| F4 |
0.8498 |
-0.4430 |
1.0917 |
|
0.5280 |
-0.7998 |
1.0917 |
| F5 |
0.8498 |
-0.4430 |
-1.0917 |
|
0.5280 |
-0.7998 |
-1.0917 |
| F6 |
-1.6865 |
-1.0344 |
0.0000 |
|
-1.9765 |
-0.0861 |
0.0000 |
| H7 |
-1.4943 |
0.7729 |
0.8999 |
|
-0.9315 |
1.4009 |
0.8999 |
| H8 |
-1.4943 |
0.7729 |
-0.8999 |
|
-0.9315 |
1.4009 |
-0.8999 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5285 |
1.3594 |
1.3510 |
1.3510 |
2.3890 |
2.1472 |
2.1472 |
| C2 |
1.5285 |
| 2.3491 |
2.3902 |
2.3902 |
1.3836 |
1.0946 |
1.0946 |
| F3 |
1.3594 |
2.3491 |
| 2.1931 |
2.1931 |
3.5566 |
2.6029 |
2.6029 |
| F4 |
1.3510 |
2.3902 |
2.1931 |
| 2.1834 |
2.8238 |
2.6476 |
3.3075 |
| F5 |
1.3510 |
2.3902 |
2.1931 |
2.1834 |
| 2.8238 |
3.3075 |
2.6476 |
| F6 |
2.3890 |
1.3836 |
3.5566 |
2.8238 |
2.8238 |
| 2.0281 |
2.0281 |
| H7 |
2.1472 |
1.0946 |
2.6029 |
2.6476 |
3.3075 |
2.0281 |
| 1.7998 |
| H8 |
2.1472 |
1.0946 |
2.6029 |
3.3075 |
2.6476 |
2.0281 |
1.7998 |
|
Maximum atom distance is 3.5566Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
110.139 |
|
C2 |
C1 |
F3 |
108.717 |
|
C2 |
C1 |
F4 |
112.059 |
|
C2 |
C1 |
F5 |
112.059 |
|
F3 |
C1 |
F4 |
108.020 |
|
F3 |
C1 |
F5 |
108.020 |
|
F4 |
C1 |
F5 |
107.813 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.757 |
|
C1 |
C2 |
H8 |
108.757 |
|
F6 |
C2 |
H7 |
109.290 |
|
F6 |
C2 |
H8 |
109.290 |
|
H7 |
C2 |
H8 |
110.598 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.