|
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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4111 |
-0.0060 |
0.0000 |
|
0.4091 |
0.0405 |
0.0000 |
| C2 |
-0.8485 |
1.4387 |
0.0000 |
|
0.9663 |
-1.3624 |
0.0000 |
| Cl3 |
1.5125 |
-0.1031 |
0.0000 |
|
-1.5158 |
-0.0242 |
0.0000 |
| F4 |
-0.8485 |
-0.6769 |
1.1203 |
|
0.7887 |
0.7458 |
1.1203 |
| F5 |
-0.8485 |
-0.6769 |
-1.1203 |
|
0.7887 |
0.7458 |
-1.1203 |
| H6 |
-1.9463 |
1.4695 |
0.0000 |
|
2.0628 |
-1.3009 |
0.0000 |
| H7 |
-0.4673 |
1.9363 |
0.8957 |
|
0.6282 |
-1.8903 |
0.8957 |
| H8 |
-0.4673 |
1.9363 |
-0.8957 |
|
0.6282 |
-1.8903 |
-0.8957 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5095 |
1.9260 |
1.3771 |
1.3771 |
2.1293 |
2.1396 |
2.1396 |
| C2 |
1.5095 |
| 2.8199 |
2.3939 |
2.3939 |
1.0982 |
1.0933 |
1.0933 |
| Cl3 |
1.9260 |
2.8199 |
| 2.6756 |
2.6756 |
3.7995 |
2.9801 |
2.9801 |
| F4 |
1.3771 |
2.3939 |
2.6756 |
| 2.2405 |
2.6584 |
2.6504 |
3.3224 |
| F5 |
1.3771 |
2.3939 |
2.6756 |
2.2405 |
| 2.6584 |
3.3224 |
2.6504 |
| H6 |
2.1293 |
1.0982 |
3.7995 |
2.6584 |
2.6584 |
| 1.7910 |
1.7910 |
| H7 |
2.1396 |
1.0933 |
2.9801 |
2.6504 |
3.3224 |
1.7910 |
| 1.7914 |
| H8 |
2.1396 |
1.0933 |
2.9801 |
3.3224 |
2.6504 |
1.7910 |
1.7914 |
|
Maximum atom distance is 3.7995Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
109.739 |
|
C2 |
C1 |
F4 |
111.974 |
|
C2 |
C1 |
F5 |
111.974 |
|
Cl3 |
C1 |
F4 |
107.020 |
|
Cl3 |
C1 |
F5 |
107.020 |
|
F4 |
C1 |
F5 |
108.873 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.456 |
|
C1 |
C2 |
H7 |
109.547 |
|
C1 |
C2 |
H8 |
109.547 |
|
H6 |
C2 |
H7 |
109.622 |
|
H6 |
C2 |
H8 |
109.622 |
|
H7 |
C2 |
H8 |
110.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.