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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 H2ONH3 (fluorochloromethane)
1A' CS
1910171554
InChI=1S/CH2ClF/c2-1-3/h1H2 INChIKey=XWCDCDSDNJVCLO-UHFFFAOYSA-N
MP2_cp/6-31+G**
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.7988 |
0.0000 |
| F2 |
1.3832 |
0.7204 |
0.0000 |
| Cl3 |
-0.6963 |
-0.8181 |
0.0000 |
| H4 |
-0.3061 |
1.3156 |
0.9033 |
| H5 |
-0.3061 |
1.3156 |
-0.9033 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
H4 |
H5 |
| C1 |
|
1.3854 |
1.7604 |
1.0848 |
1.0848 |
| F2 |
1.3854 |
| 2.5867 |
2.0059 |
2.0059 |
| Cl3 |
1.7604 |
2.5867 |
| 2.3497 |
2.3497 |
| H4 |
1.0848 |
2.0059 |
2.3497 |
| 1.8065 |
| H5 |
1.0848 |
2.0059 |
2.3497 |
1.8065 |
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Maximum atom distance is 2.5867Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.