|
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 CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
1A' CS
1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-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 |
-0.3565 |
0.0003 |
0.0000 |
|
0.3554 |
0.0277 |
0.0000 |
| C2 |
-0.8150 |
1.4336 |
0.0000 |
|
0.9250 |
-1.3652 |
0.0000 |
| Cl3 |
1.4414 |
-0.1295 |
0.0000 |
|
-1.4471 |
0.0159 |
0.0000 |
| F4 |
-0.8150 |
-0.6519 |
1.0857 |
|
0.7613 |
0.7139 |
1.0857 |
| F5 |
-0.8150 |
-0.6519 |
-1.0857 |
|
0.7613 |
0.7139 |
-1.0857 |
| H6 |
-1.9092 |
1.4423 |
0.0000 |
|
2.0165 |
-1.2879 |
0.0000 |
| H7 |
-0.4481 |
1.9451 |
0.8916 |
|
0.5994 |
-1.9040 |
0.8916 |
| H8 |
-0.4481 |
1.9451 |
-0.8916 |
|
0.5994 |
-1.9040 |
-0.8916 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5049 |
1.8026 |
1.3470 |
1.3470 |
2.1190 |
2.1415 |
2.1415 |
| C2 |
1.5049 |
| 2.7449 |
2.3512 |
2.3512 |
1.0942 |
1.0915 |
1.0915 |
| Cl3 |
1.8026 |
2.7449 |
| 2.5579 |
2.5579 |
3.7009 |
2.9444 |
2.9444 |
| F4 |
1.3470 |
2.3512 |
2.5579 |
| 2.1714 |
2.6003 |
2.6300 |
3.2847 |
| F5 |
1.3470 |
2.3512 |
2.5579 |
2.1714 |
| 2.6003 |
3.2847 |
2.6300 |
| H6 |
2.1190 |
1.0942 |
3.7009 |
2.6003 |
2.6003 |
| 1.7841 |
1.7841 |
| H7 |
2.1415 |
1.0915 |
2.9444 |
2.6300 |
3.2847 |
1.7841 |
| 1.7833 |
| H8 |
2.1415 |
1.0915 |
2.9444 |
3.2847 |
2.6300 |
1.7841 |
1.7833 |
|
Maximum atom distance is 3.7009Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.865 |
|
C2 |
C1 |
F4 |
110.946 |
|
C2 |
C1 |
F5 |
110.946 |
|
Cl3 |
C1 |
F4 |
107.736 |
|
Cl3 |
C1 |
F5 |
107.736 |
|
F4 |
C1 |
F5 |
107.420 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.189 |
|
C1 |
C2 |
H7 |
110.117 |
|
C1 |
C2 |
H8 |
110.117 |
|
H6 |
C2 |
H7 |
109.419 |
|
H6 |
C2 |
H8 |
109.419 |
|
H7 |
C2 |
H8 |
109.555 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.