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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
B3LYP/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3524 |
-0.0012 |
0.0000 |
|
-0.3513 |
-0.0282 |
0.0000 |
C2 |
-0.8161 |
1.4361 |
0.0000 |
|
-0.9241 |
1.3691 |
0.0000 |
Cl3 |
1.4416 |
-0.1292 |
0.0000 |
|
1.4473 |
-0.0180 |
0.0000 |
F4 |
-0.8161 |
-0.6525 |
1.0854 |
|
-0.7636 |
-0.7132 |
1.0854 |
F5 |
-0.8161 |
-0.6525 |
-1.0854 |
|
-0.7636 |
-0.7132 |
-1.0854 |
H6 |
-1.9060 |
1.4415 |
0.0000 |
|
-2.0111 |
1.2908 |
0.0000 |
H7 |
-0.4499 |
1.9447 |
0.8879 |
|
-0.5980 |
1.9044 |
0.8879 |
H8 |
-0.4499 |
1.9447 |
-0.8879 |
|
-0.5980 |
1.9044 |
-0.8879 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5102 |
1.7986 |
1.3481 |
1.3481 |
2.1201 |
2.1411 |
2.1411 |
C2 |
1.5102 |
| 2.7473 |
2.3537 |
2.3537 |
1.0898 |
1.0868 |
1.0868 |
Cl3 |
1.7986 |
2.7473 |
| 2.5592 |
2.5592 |
3.6978 |
2.9440 |
2.9440 |
F4 |
1.3481 |
2.3537 |
2.5592 |
| 2.1709 |
2.5982 |
2.6303 |
3.2823 |
F5 |
1.3481 |
2.3537 |
2.5592 |
2.1709 |
| 2.5982 |
3.2823 |
2.6303 |
H6 |
2.1201 |
1.0898 |
3.6978 |
2.5982 |
2.5982 |
| 1.7781 |
1.7781 |
H7 |
2.1411 |
1.0868 |
2.9440 |
2.6303 |
3.2823 |
1.7781 |
| 1.7758 |
H8 |
2.1411 |
1.0868 |
2.9440 |
3.2823 |
2.6303 |
1.7781 |
1.7758 |
|
Maximum atom distance is 3.6978Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
111.965 |
|
C2 |
C1 |
F4 |
110.741 |
C2 |
C1 |
F5 |
110.741 |
|
Cl3 |
C1 |
F4 |
107.983 |
Cl3 |
C1 |
F5 |
107.983 |
|
F4 |
C1 |
F5 |
107.250 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
108.170 |
|
C1 |
C2 |
H7 |
109.994 |
C1 |
C2 |
H8 |
109.994 |
|
H6 |
C2 |
H7 |
109.549 |
H6 |
C2 |
H8 |
109.549 |
|
H7 |
C2 |
H8 |
109.563 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.