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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3574 |
0.0024 |
0.0000 |
|
0.3563 |
0.0279 |
0.0000 |
| C2 |
-0.8155 |
1.4335 |
0.0000 |
|
0.9342 |
-1.3591 |
0.0000 |
| Cl3 |
1.4424 |
-0.1263 |
0.0000 |
|
-1.4479 |
0.0034 |
0.0000 |
| F4 |
-0.8155 |
-0.6557 |
1.0846 |
|
0.7569 |
0.7226 |
1.0846 |
| F5 |
-0.8155 |
-0.6557 |
-1.0846 |
|
0.7569 |
0.7226 |
-1.0846 |
| H6 |
-1.9154 |
1.4435 |
0.0000 |
|
2.0310 |
-1.2757 |
0.0000 |
| H7 |
-0.4442 |
1.9452 |
0.8965 |
|
0.6077 |
-1.9005 |
0.8965 |
| H8 |
-0.4442 |
1.9452 |
-0.8965 |
|
0.6077 |
-1.9005 |
-0.8965 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5027 |
1.8043 |
1.3489 |
1.3489 |
2.1223 |
2.1414 |
2.1414 |
| C2 |
1.5027 |
| 2.7443 |
2.3540 |
2.3540 |
1.0999 |
1.0970 |
1.0970 |
| Cl3 |
1.8043 |
2.7443 |
| 2.5602 |
2.5602 |
3.7066 |
2.9417 |
2.9417 |
| F4 |
1.3489 |
2.3540 |
2.5602 |
| 2.1693 |
2.6063 |
2.6340 |
3.2905 |
| F5 |
1.3489 |
2.3540 |
2.5602 |
2.1693 |
| 2.6063 |
3.2905 |
2.6340 |
| H6 |
2.1223 |
1.0999 |
3.7066 |
2.6063 |
2.6063 |
| 1.7944 |
1.7944 |
| H7 |
2.1414 |
1.0970 |
2.9417 |
2.6340 |
3.2905 |
1.7944 |
| 1.7931 |
| H8 |
2.1414 |
1.0970 |
2.9417 |
3.2905 |
2.6340 |
1.7944 |
1.7931 |
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Maximum atom distance is 3.7066Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.842 |
|
C2 |
C1 |
F4 |
111.169 |
|
C2 |
C1 |
F5 |
111.169 |
|
Cl3 |
C1 |
F4 |
107.697 |
|
Cl3 |
C1 |
F5 |
107.697 |
|
F4 |
C1 |
F5 |
107.047 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.272 |
|
C1 |
C2 |
H7 |
109.937 |
|
C1 |
C2 |
H8 |
109.937 |
|
H6 |
C2 |
H7 |
109.527 |
|
H6 |
C2 |
H8 |
109.527 |
|
H7 |
C2 |
H8 |
109.620 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.