|
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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3982 |
0.2054 |
0.0000 |
|
-0.4476 |
0.0208 |
0.0000 |
| C2 |
-1.2355 |
0.2238 |
0.0000 |
|
0.9588 |
-0.8107 |
0.0000 |
| F3 |
0.8886 |
1.5220 |
0.0000 |
|
-1.5297 |
-0.8752 |
0.0000 |
| F4 |
0.8886 |
-0.4525 |
1.1378 |
|
-0.5441 |
0.8356 |
1.1378 |
| F5 |
0.8886 |
-0.4525 |
-1.1378 |
|
-0.5441 |
0.8356 |
-1.1378 |
| F6 |
-1.7602 |
-1.0791 |
0.0000 |
|
2.0639 |
0.0564 |
0.0000 |
| H7 |
-1.5630 |
0.7918 |
0.9056 |
|
0.9591 |
-1.4664 |
0.9056 |
| H8 |
-1.5630 |
0.7918 |
-0.9056 |
|
0.9591 |
-1.4664 |
-0.9056 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
| 1.6338 |
1.4049 |
1.4028 |
1.4028 |
2.5117 |
2.2384 |
2.2384 |
| C2 |
1.6338 |
| 2.4893 |
2.5027 |
2.5027 |
1.4046 |
1.1181 |
1.1181 |
| F3 |
1.4049 |
2.4893 |
| 2.2788 |
2.2788 |
3.7123 |
2.7136 |
2.7136 |
| F4 |
1.4028 |
2.5027 |
2.2788 |
| 2.2756 |
2.9501 |
2.7591 |
3.4256 |
| F5 |
1.4028 |
2.5027 |
2.2788 |
2.2756 |
| 2.9501 |
3.4256 |
2.7591 |
| F6 |
2.5117 |
1.4046 |
3.7123 |
2.9501 |
2.9501 |
| 2.0879 |
2.0879 |
| H7 |
2.2384 |
1.1181 |
2.7136 |
2.7591 |
3.4256 |
2.0879 |
| 1.8113 |
| H8 |
2.2384 |
1.1181 |
2.7136 |
3.4256 |
2.7591 |
2.0879 |
1.8113 |
|
Maximum atom distance is 3.7123Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
111.289 |
|
C2 |
C1 |
F3 |
109.782 |
|
C2 |
C1 |
F4 |
110.783 |
|
C2 |
C1 |
F5 |
110.783 |
|
F3 |
C1 |
F4 |
108.510 |
|
F3 |
C1 |
F5 |
108.510 |
|
F4 |
C1 |
F5 |
108.406 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
107.379 |
|
C1 |
C2 |
H8 |
107.379 |
|
F6 |
C2 |
H7 |
111.209 |
|
F6 |
C2 |
H8 |
111.209 |
|
H7 |
C2 |
H8 |
108.192 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.