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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3632 |
0.0022 |
0.0000 |
|
-0.3625 |
-0.0218 |
0.0000 |
| C2 |
-0.8229 |
1.4397 |
0.0000 |
|
-0.9163 |
1.3821 |
0.0000 |
| Cl3 |
1.4562 |
-0.1224 |
0.0000 |
|
1.4611 |
-0.0257 |
0.0000 |
| F4 |
-0.8229 |
-0.6630 |
1.0957 |
|
-0.7772 |
-0.7160 |
1.0957 |
| F5 |
-0.8229 |
-0.6630 |
-1.0957 |
|
-0.7772 |
-0.7160 |
-1.0957 |
| H6 |
-1.9306 |
1.4513 |
0.0000 |
|
-2.0224 |
1.3203 |
0.0000 |
| H7 |
-0.4486 |
1.9555 |
0.9023 |
|
-0.5771 |
1.9216 |
0.9023 |
| H8 |
-0.4486 |
1.9555 |
-0.9023 |
|
-0.5771 |
1.9216 |
-0.9023 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5092 |
1.8236 |
1.3618 |
1.3618 |
2.1346 |
2.1533 |
2.1533 |
| C2 |
1.5092 |
| 2.7630 |
2.3710 |
2.3710 |
1.1078 |
1.1047 |
1.1047 |
| Cl3 |
1.8236 |
2.7630 |
| 2.5860 |
2.5860 |
3.7346 |
2.9598 |
2.9598 |
| F4 |
1.3618 |
2.3710 |
2.5860 |
| 2.1914 |
2.6264 |
2.6522 |
3.3150 |
| F5 |
1.3618 |
2.3710 |
2.5860 |
2.1914 |
| 2.6264 |
3.3150 |
2.6522 |
| H6 |
2.1346 |
1.1078 |
3.7346 |
2.6264 |
2.6264 |
| 1.8069 |
1.8069 |
| H7 |
2.1533 |
1.1047 |
2.9598 |
2.6522 |
3.3150 |
1.8069 |
| 1.8047 |
| H8 |
2.1533 |
1.1047 |
2.9598 |
3.3150 |
2.6522 |
1.8069 |
1.8047 |
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Maximum atom distance is 3.7346Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.652 |
|
C2 |
C1 |
F4 |
111.250 |
|
C2 |
C1 |
F5 |
111.250 |
|
Cl3 |
C1 |
F4 |
107.663 |
|
Cl3 |
C1 |
F5 |
107.663 |
|
F4 |
C1 |
F5 |
107.148 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.335 |
|
C1 |
C2 |
H7 |
109.972 |
|
C1 |
C2 |
H8 |
109.972 |
|
H6 |
C2 |
H7 |
109.504 |
|
H6 |
C2 |
H8 |
109.504 |
|
H7 |
C2 |
H8 |
109.534 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.