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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
MP2/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3501 |
-0.0016 |
0.0000 |
|
0.3488 |
0.0305 |
0.0000 |
C2 |
-0.8144 |
1.4318 |
0.0000 |
|
0.9300 |
-1.3595 |
0.0000 |
Cl3 |
1.4378 |
-0.1212 |
0.0000 |
|
-1.4429 |
0.0019 |
0.0000 |
F4 |
-0.8144 |
-0.6577 |
1.0886 |
|
0.7572 |
0.7228 |
1.0886 |
F5 |
-0.8144 |
-0.6577 |
-1.0886 |
|
0.7572 |
0.7228 |
-1.0886 |
H6 |
-1.9151 |
1.4358 |
0.0000 |
|
2.0273 |
-1.2725 |
0.0000 |
H7 |
-0.4413 |
1.9413 |
0.8986 |
|
0.6003 |
-1.8981 |
0.8986 |
H8 |
-0.4413 |
1.9413 |
-0.8986 |
|
0.6003 |
-1.8981 |
-0.8986 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5066 |
1.7919 |
1.3532 |
1.3532 |
2.1249 |
2.1425 |
2.1425 |
C2 |
1.5066 |
| 2.7357 |
2.3560 |
2.3560 |
1.1007 |
1.0983 |
1.0983 |
Cl3 |
1.7919 |
2.7357 |
| 2.5584 |
2.5584 |
3.6968 |
2.9313 |
2.9313 |
F4 |
1.3532 |
2.3560 |
2.5584 |
| 2.1772 |
2.6037 |
2.6325 |
3.2928 |
F5 |
1.3532 |
2.3560 |
2.5584 |
2.1772 |
| 2.6037 |
3.2928 |
2.6325 |
H6 |
2.1249 |
1.1007 |
3.6968 |
2.6037 |
2.6037 |
| 1.7986 |
1.7986 |
H7 |
2.1425 |
1.0983 |
2.9313 |
2.6325 |
3.2928 |
1.7986 |
| 1.7971 |
H8 |
2.1425 |
1.0983 |
2.9313 |
3.2928 |
2.6325 |
1.7986 |
1.7971 |
|
Maximum atom distance is 3.6968Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
111.777 |
|
C2 |
C1 |
F4 |
110.828 |
C2 |
C1 |
F5 |
110.828 |
|
Cl3 |
C1 |
F4 |
108.055 |
Cl3 |
C1 |
F5 |
108.055 |
|
F4 |
C1 |
F5 |
107.120 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
108.156 |
|
C1 |
C2 |
H7 |
109.674 |
C1 |
C2 |
H8 |
109.674 |
|
H6 |
C2 |
H7 |
109.756 |
H6 |
C2 |
H8 |
109.756 |
|
H7 |
C2 |
H8 |
109.802 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.