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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
mPW1PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3529 |
0.0015 |
0.0000 |
|
-0.3520 |
-0.0250 |
0.0000 |
| C2 |
-0.8118 |
1.4281 |
0.0000 |
|
-0.9169 |
1.3630 |
0.0000 |
| Cl3 |
1.4350 |
-0.1275 |
0.0000 |
|
1.4406 |
-0.0193 |
0.0000 |
| F4 |
-0.8118 |
-0.6514 |
1.0805 |
|
-0.7605 |
-0.7106 |
1.0805 |
| F5 |
-0.8118 |
-0.6514 |
-1.0805 |
|
-0.7605 |
-0.7106 |
-1.0805 |
| H6 |
-1.9025 |
1.4380 |
0.0000 |
|
-2.0052 |
1.2909 |
0.0000 |
| H7 |
-0.4463 |
1.9390 |
0.8885 |
|
-0.5908 |
1.9000 |
0.8885 |
| H8 |
-0.4463 |
1.9390 |
-0.8885 |
|
-0.5908 |
1.9000 |
-0.8885 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4986 |
1.7926 |
1.3432 |
1.3432 |
2.1130 |
2.1335 |
2.1335 |
| C2 |
1.4986 |
| 2.7328 |
2.3435 |
2.3435 |
1.0908 |
1.0881 |
1.0881 |
| Cl3 |
1.7926 |
2.7328 |
| 2.5476 |
2.5476 |
3.6865 |
2.9324 |
2.9324 |
| F4 |
1.3432 |
2.3435 |
2.5476 |
| 2.1609 |
2.5928 |
2.6231 |
3.2742 |
| F5 |
1.3432 |
2.3435 |
2.5476 |
2.1609 |
| 2.5928 |
3.2742 |
2.6231 |
| H6 |
2.1130 |
1.0908 |
3.6865 |
2.5928 |
2.5928 |
| 1.7779 |
1.7779 |
| H7 |
2.1335 |
1.0881 |
2.9324 |
2.6231 |
3.2742 |
1.7779 |
| 1.7769 |
| H8 |
2.1335 |
1.0881 |
2.9324 |
3.2742 |
2.6231 |
1.7779 |
1.7769 |
|
Maximum atom distance is 3.6865Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.958 |
|
C2 |
C1 |
F4 |
110.987 |
|
C2 |
C1 |
F5 |
110.987 |
|
Cl3 |
C1 |
F4 |
107.803 |
|
Cl3 |
C1 |
F5 |
107.803 |
|
F4 |
C1 |
F5 |
107.098 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.348 |
|
C1 |
C2 |
H7 |
110.127 |
|
C1 |
C2 |
H8 |
110.127 |
|
H6 |
C2 |
H7 |
109.371 |
|
H6 |
C2 |
H8 |
109.371 |
|
H7 |
C2 |
H8 |
109.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.