|
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 CHF2CH2F (Ethane, 1,1,2-trifluoro)
1A C1
1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N
HSEh1PBE/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7547 |
-0.5878 |
-0.3068 |
|
0.7757 |
-0.5589 |
-0.3084 |
| C2 |
0.4617 |
0.0264 |
0.3348 |
|
-0.4673 |
0.0055 |
0.3280 |
| F3 |
-1.9018 |
0.0824 |
0.1597 |
|
1.8960 |
0.1320 |
0.1916 |
| F4 |
1.5474 |
-0.7760 |
0.0035 |
|
-1.5246 |
-0.8190 |
-0.0390 |
| F5 |
0.6713 |
1.2949 |
-0.1805 |
|
-0.7051 |
1.2795 |
-0.1609 |
| H6 |
-0.6601 |
-0.4884 |
-1.3916 |
|
0.6947 |
-0.4366 |
-1.3920 |
| H7 |
-0.7918 |
-1.6466 |
-0.0406 |
|
0.8388 |
-1.6223 |
-0.0663 |
| H8 |
0.3573 |
0.0905 |
1.4192 |
|
-0.3812 |
0.0468 |
1.4151 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5062 |
1.4080 |
2.3305 |
2.3652 |
1.0935 |
1.0924 |
2.1623 |
| C2 |
1.5062 |
| 2.3707 |
1.3901 |
1.3851 |
2.1223 |
2.1240 |
1.0913 |
| F3 |
1.4080 |
2.3707 |
| 3.5578 |
2.8647 |
2.0674 |
2.0644 |
2.5865 |
| F4 |
2.3305 |
1.3901 |
3.5578 |
| 2.2561 |
2.6272 |
2.4963 |
2.0423 |
| F5 |
2.3652 |
1.3851 |
2.8647 |
2.2561 |
| 2.5337 |
3.2883 |
2.0269 |
| H6 |
1.0935 |
2.1223 |
2.0674 |
2.6272 |
2.5337 |
| 1.7844 |
3.0448 |
| H7 |
1.0924 |
2.1240 |
2.0644 |
2.4963 |
3.2883 |
1.7844 |
| 2.5434 |
| H8 |
2.1623 |
1.0913 |
2.5865 |
2.0423 |
2.0269 |
3.0448 |
2.5434 |
|
Maximum atom distance is 3.5578Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.089 |
|
C1 |
C2 |
F5 |
109.706 |
|
C2 |
C1 |
F3 |
108.828 |
|
F4 |
C2 |
F5 |
108.774 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.711 |
|
C2 |
C1 |
H6 |
108.398 |
|
C2 |
C1 |
H7 |
108.595 |
|
F3 |
C1 |
H6 |
110.849 |
|
F3 |
C1 |
H7 |
110.671 |
|
F4 |
C2 |
H8 |
110.208 |
|
F5 |
C2 |
H8 |
109.293 |
|
H6 |
C1 |
H7 |
109.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.