|
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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3617 |
0.1908 |
0.0000 |
|
-0.4087 |
0.0136 |
0.0000 |
| C2 |
-1.1539 |
0.2396 |
0.0000 |
|
0.8834 |
-0.7800 |
0.0000 |
| F3 |
0.8381 |
1.4509 |
0.0000 |
|
-1.4471 |
-0.8447 |
0.0000 |
| F4 |
0.8381 |
-0.4368 |
1.0839 |
|
-0.5113 |
0.7948 |
1.0839 |
| F5 |
0.8381 |
-0.4368 |
-1.0839 |
|
-0.5113 |
0.7948 |
-1.0839 |
| F6 |
-1.6557 |
-1.0364 |
0.0000 |
|
1.9517 |
0.0793 |
0.0000 |
| H7 |
-1.4871 |
0.7742 |
0.8949 |
|
0.9078 |
-1.4096 |
0.8949 |
| H8 |
-1.4871 |
0.7742 |
-0.8949 |
|
0.9078 |
-1.4096 |
-0.8949 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5164 |
1.3471 |
1.3400 |
1.3400 |
2.3613 |
2.1353 |
2.1353 |
| C2 |
1.5164 |
| 2.3314 |
2.3665 |
2.3665 |
1.3711 |
1.0944 |
1.0944 |
| F3 |
1.3471 |
2.3314 |
| 2.1768 |
2.1768 |
3.5221 |
2.5817 |
2.5817 |
| F4 |
1.3400 |
2.3665 |
2.1768 |
| 2.1679 |
2.7844 |
2.6285 |
3.2846 |
| F5 |
1.3400 |
2.3665 |
2.1768 |
2.1679 |
| 2.7844 |
3.2846 |
2.6285 |
| F6 |
2.3613 |
1.3711 |
3.5221 |
2.7844 |
2.7844 |
| 2.0267 |
2.0267 |
| H7 |
2.1353 |
1.0944 |
2.5817 |
2.6285 |
3.2846 |
2.0267 |
| 1.7898 |
| H8 |
2.1353 |
1.0944 |
2.5817 |
3.2846 |
2.6285 |
2.0267 |
1.7898 |
|
Maximum atom distance is 3.5221Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.627 |
|
C2 |
C1 |
F3 |
108.866 |
|
C2 |
C1 |
F4 |
111.738 |
|
C2 |
C1 |
F5 |
111.738 |
|
F3 |
C1 |
F4 |
108.202 |
|
F3 |
C1 |
F5 |
108.202 |
|
F4 |
C1 |
F5 |
107.975 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.667 |
|
C1 |
C2 |
H8 |
108.667 |
|
F6 |
C2 |
H7 |
110.071 |
|
F6 |
C2 |
H8 |
110.071 |
|
H7 |
C2 |
H8 |
109.708 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.