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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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N
B2PLYP=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4033 |
-0.2238 |
0.0000 |
|
0.0129 |
0.4031 |
-0.2238 |
| C2 |
-0.3612 |
1.1010 |
0.0000 |
|
-0.0116 |
-0.3610 |
1.1010 |
| H3 |
1.4878 |
-0.0545 |
0.0000 |
|
0.0478 |
1.4871 |
-0.0545 |
| H4 |
-1.4457 |
0.9317 |
0.0000 |
|
-0.0464 |
-1.4449 |
0.9317 |
| Cl5 |
-0.0057 |
-1.1431 |
1.4766 |
|
1.4757 |
-0.0531 |
-1.1431 |
| Cl6 |
-0.0057 |
-1.1431 |
-1.4766 |
|
-1.4760 |
0.0417 |
-1.1431 |
| F7 |
-0.0057 |
1.8180 |
1.0964 |
|
1.0957 |
-0.0409 |
1.8180 |
| F8 |
-0.0057 |
1.8180 |
-1.0964 |
|
-1.0960 |
0.0295 |
1.8180 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5295 |
1.0976 |
2.1803 |
1.7868 |
1.7868 |
2.3533 |
2.3533 |
| C2 |
1.5295 |
| 2.1803 |
1.0976 |
2.7097 |
2.7097 |
1.3574 |
1.3574 |
| H3 |
1.0976 |
2.1803 |
| 3.0948 |
2.3656 |
2.3656 |
2.6342 |
2.6342 |
| H4 |
2.1803 |
1.0976 |
3.0948 |
| 2.9255 |
2.9255 |
2.0153 |
2.0153 |
| Cl5 |
1.7868 |
2.7097 |
2.3656 |
2.9255 |
| 2.9532 |
2.9853 |
3.9228 |
| Cl6 |
1.7868 |
2.7097 |
2.3656 |
2.9255 |
2.9532 |
| 3.9228 |
2.9853 |
| F7 |
2.3533 |
1.3574 |
2.6342 |
2.0153 |
2.9853 |
3.9228 |
| 2.1929 |
| F8 |
2.3533 |
1.3574 |
2.6342 |
2.0153 |
3.9228 |
2.9853 |
2.1929 |
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Maximum atom distance is 3.9228Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
109.062 |
|
C1 |
C2 |
F8 |
109.062 |
|
C2 |
C1 |
Cl5 |
109.341 |
|
C2 |
C1 |
Cl6 |
109.341 |
|
Cl5 |
C1 |
Cl6 |
111.459 |
|
F7 |
C2 |
F8 |
107.747 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.118 |
|
C2 |
C1 |
H3 |
111.118 |
|
H3 |
C1 |
Cl5 |
107.789 |
|
H3 |
C1 |
Cl6 |
107.789 |
|
H4 |
C2 |
F7 |
109.890 |
|
H4 |
C2 |
F8 |
109.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.