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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3659 |
-0.0013 |
0.0000 |
|
0.3646 |
0.0306 |
0.0000 |
| C2 |
-0.8168 |
1.4398 |
0.0000 |
|
0.9297 |
-1.3697 |
0.0000 |
| Cl3 |
1.4468 |
-0.1318 |
0.0000 |
|
-1.4527 |
0.0153 |
0.0000 |
| F4 |
-0.8168 |
-0.6521 |
1.0805 |
|
0.7618 |
0.7156 |
1.0805 |
| F5 |
-0.8168 |
-0.6521 |
-1.0805 |
|
0.7618 |
0.7156 |
-1.0805 |
| H6 |
-1.9103 |
1.4563 |
0.0000 |
|
2.0210 |
-1.2983 |
0.0000 |
| H7 |
-0.4436 |
1.9455 |
0.8910 |
|
0.5983 |
-1.9036 |
0.8910 |
| H8 |
-0.4436 |
1.9455 |
-0.8910 |
|
0.5983 |
-1.9036 |
-0.8910 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5100 |
1.8174 |
1.3395 |
1.3395 |
2.1236 |
2.1424 |
2.1424 |
| C2 |
1.5100 |
| 2.7557 |
2.3545 |
2.3545 |
1.0937 |
1.0903 |
1.0903 |
| Cl3 |
1.8174 |
2.7557 |
| 2.5617 |
2.5617 |
3.7138 |
2.9466 |
2.9466 |
| F4 |
1.3395 |
2.3545 |
2.5617 |
| 2.1609 |
2.6093 |
2.6312 |
3.2823 |
| F5 |
1.3395 |
2.3545 |
2.5617 |
2.1609 |
| 2.6093 |
3.2823 |
2.6312 |
| H6 |
2.1236 |
1.0937 |
3.7138 |
2.6093 |
2.6093 |
| 1.7845 |
1.7845 |
| H7 |
2.1424 |
1.0903 |
2.9466 |
2.6312 |
3.2823 |
1.7845 |
| 1.7820 |
| H8 |
2.1424 |
1.0903 |
2.9466 |
3.2823 |
2.6312 |
1.7845 |
1.7820 |
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Maximum atom distance is 3.7138Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.731 |
|
C2 |
C1 |
F4 |
110.791 |
|
C2 |
C1 |
F5 |
110.791 |
|
Cl3 |
C1 |
F4 |
107.823 |
|
Cl3 |
C1 |
F5 |
107.823 |
|
F4 |
C1 |
F5 |
107.721 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.066 |
|
C1 |
C2 |
H7 |
110.098 |
|
C1 |
C2 |
H8 |
110.098 |
|
H6 |
C2 |
H7 |
109.509 |
|
H6 |
C2 |
H8 |
109.509 |
|
H7 |
C2 |
H8 |
109.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.