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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
CCSD(T)=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3415 |
0.0051 |
0.0000 |
|
0.3409 |
0.0203 |
0.0000 |
C2 |
-0.8141 |
1.4334 |
0.0000 |
|
0.9183 |
-1.3689 |
0.0000 |
Cl3 |
1.4352 |
-0.1309 |
0.0000 |
|
-1.4409 |
0.0240 |
0.0000 |
F4 |
-0.8141 |
-0.6511 |
1.0909 |
|
0.7635 |
0.7098 |
1.0909 |
F5 |
-0.8141 |
-0.6511 |
-1.0909 |
|
0.7635 |
0.7098 |
-1.0909 |
H6 |
-1.9097 |
1.4232 |
0.0000 |
|
2.0102 |
-1.2774 |
0.0000 |
H7 |
-0.4503 |
1.9462 |
0.8948 |
|
0.5936 |
-1.9074 |
0.8948 |
H8 |
-0.4503 |
1.9462 |
-0.8948 |
|
0.5936 |
-1.9074 |
-0.8948 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5044 |
1.7818 |
1.3579 |
1.3579 |
2.1143 |
2.1401 |
2.1401 |
C2 |
1.5044 |
| 2.7397 |
2.3527 |
2.3527 |
1.0957 |
1.0936 |
1.0936 |
Cl3 |
1.7818 |
2.7397 |
| 2.5534 |
2.5534 |
3.6883 |
2.9445 |
2.9445 |
F4 |
1.3579 |
2.3527 |
2.5534 |
| 2.1817 |
2.5871 |
2.6300 |
3.2896 |
F5 |
1.3579 |
2.3527 |
2.5534 |
2.1817 |
| 2.5871 |
3.2896 |
2.6300 |
H6 |
2.1143 |
1.0957 |
3.6883 |
2.5871 |
2.5871 |
| 1.7900 |
1.7900 |
H7 |
2.1401 |
1.0936 |
2.9445 |
2.6300 |
3.2896 |
1.7900 |
| 1.7896 |
H8 |
2.1401 |
1.0936 |
2.9445 |
3.2896 |
2.6300 |
1.7900 |
1.7896 |
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Maximum atom distance is 3.6883Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
112.690 |
|
C2 |
C1 |
F4 |
110.455 |
C2 |
C1 |
F5 |
110.455 |
|
Cl3 |
C1 |
F4 |
108.066 |
Cl3 |
C1 |
F5 |
108.066 |
|
F4 |
C1 |
F5 |
106.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
107.778 |
|
C1 |
C2 |
H7 |
109.918 |
C1 |
C2 |
H8 |
109.918 |
|
H6 |
C2 |
H7 |
109.695 |
H6 |
C2 |
H8 |
109.695 |
|
H7 |
C2 |
H8 |
109.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.