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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4205 |
-0.0116 |
0.0000 |
|
-0.4201 |
-0.0218 |
0.0000 |
| C2 |
-0.8450 |
1.4261 |
0.0000 |
|
-0.8794 |
1.4052 |
0.0000 |
| Cl3 |
1.5100 |
-0.0894 |
0.0000 |
|
1.5117 |
-0.0527 |
0.0000 |
| F4 |
-0.8450 |
-0.6822 |
1.1145 |
|
-0.8282 |
-0.7026 |
1.1145 |
| F5 |
-0.8450 |
-0.6822 |
-1.1145 |
|
-0.8282 |
-0.7026 |
-1.1145 |
| H6 |
-1.9394 |
1.4689 |
0.0000 |
|
-1.9745 |
1.4213 |
0.0000 |
| H7 |
-0.4632 |
1.9218 |
0.8918 |
|
-0.5098 |
1.9100 |
0.8918 |
| H8 |
-0.4632 |
1.9218 |
-0.8918 |
|
-0.5098 |
1.9100 |
-0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4991 |
1.9321 |
1.3683 |
1.3683 |
2.1210 |
2.1296 |
2.1296 |
| C2 |
1.4991 |
| 2.8006 |
2.3848 |
2.3848 |
1.0951 |
1.0894 |
1.0894 |
| Cl3 |
1.9321 |
2.8006 |
| 2.6720 |
2.6720 |
3.7850 |
2.9554 |
2.9554 |
| F4 |
1.3683 |
2.3848 |
2.6720 |
| 2.2290 |
2.6584 |
2.6413 |
3.3094 |
| F5 |
1.3683 |
2.3848 |
2.6720 |
2.2290 |
| 2.6584 |
3.3094 |
2.6413 |
| H6 |
2.1210 |
1.0951 |
3.7850 |
2.6584 |
2.6584 |
| 1.7831 |
1.7831 |
| H7 |
2.1296 |
1.0894 |
2.9554 |
2.6413 |
3.3094 |
1.7831 |
| 1.7837 |
| H8 |
2.1296 |
1.0894 |
2.9554 |
3.3094 |
2.6413 |
1.7831 |
1.7837 |
|
Maximum atom distance is 3.7850Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
108.759 |
|
C2 |
C1 |
F4 |
112.473 |
|
C2 |
C1 |
F5 |
112.473 |
|
Cl3 |
C1 |
F4 |
106.874 |
|
Cl3 |
C1 |
F5 |
106.874 |
|
F4 |
C1 |
F5 |
109.083 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.688 |
|
C1 |
C2 |
H7 |
109.702 |
|
C1 |
C2 |
H8 |
109.702 |
|
H6 |
C2 |
H7 |
109.417 |
|
H6 |
C2 |
H8 |
109.417 |
|
H7 |
C2 |
H8 |
109.893 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.