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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3478 |
-0.0006 |
0.0000 |
|
0.3467 |
0.0271 |
0.0000 |
| C2 |
-0.8103 |
1.4297 |
0.0000 |
|
0.9170 |
-1.3638 |
0.0000 |
| Cl3 |
1.4302 |
-0.1271 |
0.0000 |
|
-1.4357 |
0.0176 |
0.0000 |
| F4 |
-0.8103 |
-0.6509 |
1.0778 |
|
0.7583 |
0.7108 |
1.0778 |
| F5 |
-0.8103 |
-0.6509 |
-1.0778 |
|
0.7583 |
0.7108 |
-1.0778 |
| H6 |
-1.8988 |
1.4351 |
0.0000 |
|
2.0027 |
-1.2861 |
0.0000 |
| H7 |
-0.4394 |
1.9328 |
0.8883 |
|
0.5856 |
-1.8936 |
0.8883 |
| H8 |
-0.4394 |
1.9328 |
-0.8883 |
|
0.5856 |
-1.8936 |
-0.8883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5032 |
1.7825 |
1.3411 |
1.3411 |
2.1135 |
2.1296 |
2.1296 |
| C2 |
1.5032 |
| 2.7283 |
2.3432 |
2.3432 |
1.0885 |
1.0861 |
1.0861 |
| Cl3 |
1.7825 |
2.7283 |
| 2.5408 |
2.5408 |
3.6773 |
2.9201 |
2.9201 |
| F4 |
1.3411 |
2.3432 |
2.5408 |
| 2.1555 |
2.5880 |
2.6170 |
3.2677 |
| F5 |
1.3411 |
2.3432 |
2.5408 |
2.1555 |
| 2.5880 |
3.2677 |
2.6170 |
| H6 |
2.1135 |
1.0885 |
3.6773 |
2.5880 |
2.5880 |
| 1.7795 |
1.7795 |
| H7 |
2.1296 |
1.0861 |
2.9201 |
2.6170 |
3.2677 |
1.7795 |
| 1.7766 |
| H8 |
2.1296 |
1.0861 |
2.9201 |
3.2677 |
2.6170 |
1.7795 |
1.7766 |
|
Maximum atom distance is 3.6773Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.991 |
|
C2 |
C1 |
F4 |
110.810 |
|
C2 |
C1 |
F5 |
110.810 |
|
Cl3 |
C1 |
F4 |
108.036 |
|
Cl3 |
C1 |
F5 |
108.036 |
|
F4 |
C1 |
F5 |
106.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.205 |
|
C1 |
C2 |
H7 |
109.608 |
|
C1 |
C2 |
H8 |
109.608 |
|
H6 |
C2 |
H7 |
109.830 |
|
H6 |
C2 |
H8 |
109.830 |
|
H7 |
C2 |
H8 |
109.739 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.