|
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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3612 |
0.1900 |
0.0000 |
|
-0.4080 |
0.0109 |
0.0000 |
| C2 |
-1.1566 |
0.2416 |
0.0000 |
|
0.8906 |
-0.7766 |
0.0000 |
| F3 |
0.8434 |
1.4534 |
0.0000 |
|
-1.4465 |
-0.8550 |
0.0000 |
| F4 |
0.8434 |
-0.4388 |
1.0866 |
|
-0.5209 |
0.7953 |
1.0866 |
| F5 |
0.8434 |
-0.4388 |
-1.0866 |
|
-0.5209 |
0.7953 |
-1.0866 |
| F6 |
-1.6687 |
-1.0366 |
0.0000 |
|
1.9625 |
0.0877 |
0.0000 |
| H7 |
-1.4897 |
0.7789 |
0.9021 |
|
0.9182 |
-1.4082 |
0.9021 |
| H8 |
-1.4897 |
0.7789 |
-0.9021 |
|
0.9182 |
-1.4082 |
-0.9021 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5186 |
1.3522 |
1.3449 |
1.3449 |
2.3717 |
2.1416 |
2.1416 |
| C2 |
1.5186 |
| 2.3384 |
2.3756 |
2.3756 |
1.3770 |
1.1016 |
1.1016 |
| F3 |
1.3522 |
2.3384 |
| 2.1820 |
2.1820 |
3.5370 |
2.5907 |
2.5907 |
| F4 |
1.3449 |
2.3756 |
2.1820 |
| 2.1733 |
2.8015 |
2.6382 |
3.2987 |
| F5 |
1.3449 |
2.3756 |
2.1820 |
2.1733 |
| 2.8015 |
3.2987 |
2.6382 |
| F6 |
2.3717 |
1.3770 |
3.5370 |
2.8015 |
2.8015 |
| 2.0352 |
2.0352 |
| H7 |
2.1416 |
1.1016 |
2.5907 |
2.6382 |
3.2987 |
2.0352 |
| 1.8042 |
| H8 |
2.1416 |
1.1016 |
2.5907 |
3.2987 |
2.6382 |
2.0352 |
1.8042 |
|
Maximum atom distance is 3.5370Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.885 |
|
C2 |
C1 |
F3 |
108.944 |
|
C2 |
C1 |
F4 |
111.976 |
|
C2 |
C1 |
F5 |
111.976 |
|
F3 |
C1 |
F4 |
107.999 |
|
F3 |
C1 |
F5 |
107.999 |
|
F4 |
C1 |
F5 |
107.796 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.591 |
|
C1 |
C2 |
H8 |
108.591 |
|
F6 |
C2 |
H7 |
109.897 |
|
F6 |
C2 |
H8 |
109.897 |
|
H7 |
C2 |
H8 |
109.954 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.