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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
1A' CS
1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-UHFFFAOYSA-N
BLYP/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3610 |
-0.0082 |
0.0000 |
|
0.3594 |
0.0354 |
0.0000 |
C2 |
-0.8284 |
1.4461 |
0.0000 |
|
0.9352 |
-1.3795 |
0.0000 |
Cl3 |
1.4650 |
-0.1290 |
0.0000 |
|
-1.4706 |
0.0181 |
0.0000 |
F4 |
-0.8284 |
-0.6566 |
1.1033 |
|
0.7765 |
0.7173 |
1.1033 |
F5 |
-0.8284 |
-0.6566 |
-1.1033 |
|
0.7765 |
0.7173 |
-1.1033 |
H6 |
-1.9295 |
1.4523 |
0.0000 |
|
2.0336 |
-1.3025 |
0.0000 |
H7 |
-0.4639 |
1.9663 |
0.8961 |
|
0.6110 |
-1.9256 |
0.8961 |
H8 |
-0.4639 |
1.9663 |
-0.8961 |
|
0.6110 |
-1.9256 |
-0.8961 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5276 |
1.8300 |
1.3624 |
1.3624 |
2.1431 |
2.1707 |
2.1707 |
C2 |
1.5276 |
| 2.7823 |
2.3746 |
2.3746 |
1.1011 |
1.0984 |
1.0984 |
Cl3 |
1.8300 |
2.7823 |
| 2.5992 |
2.5992 |
3.7448 |
2.9856 |
2.9856 |
F4 |
1.3624 |
2.3746 |
2.5992 |
| 2.2066 |
2.6224 |
2.6562 |
3.3181 |
F5 |
1.3624 |
2.3746 |
2.5992 |
2.2066 |
| 2.6224 |
3.3181 |
2.6562 |
H6 |
2.1431 |
1.1011 |
3.7448 |
2.6224 |
2.6224 |
| 1.7931 |
1.7931 |
H7 |
2.1707 |
1.0984 |
2.9856 |
2.6562 |
3.3181 |
1.7931 |
| 1.7922 |
H8 |
2.1707 |
1.0984 |
2.9856 |
3.3181 |
2.6562 |
1.7931 |
1.7922 |
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Maximum atom distance is 3.7448Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
111.604 |
|
C2 |
C1 |
F4 |
110.373 |
C2 |
C1 |
F5 |
110.373 |
|
Cl3 |
C1 |
F4 |
108.114 |
Cl3 |
C1 |
F5 |
108.114 |
|
F4 |
C1 |
F5 |
108.154 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
108.138 |
|
C1 |
C2 |
H7 |
110.445 |
C1 |
C2 |
H8 |
110.445 |
|
H6 |
C2 |
H7 |
109.222 |
H6 |
C2 |
H8 |
109.222 |
|
H7 |
C2 |
H8 |
109.339 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.