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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2FCl (fluorochloromethane)
1A' CS
1910171554
InChI=1S/CH2ClF/c2-1-3/h1H2 INChIKey=XWCDCDSDNJVCLO-UHFFFAOYSA-N
MP4/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8073 |
0.0000 |
|
-0.5520 |
-0.5891 |
0.0000 |
| F2 |
1.3738 |
0.7427 |
0.0000 |
|
-1.5103 |
0.3973 |
0.0000 |
| Cl3 |
-0.6879 |
-0.8332 |
0.0000 |
|
1.0717 |
0.1377 |
0.0000 |
| H4 |
-0.3347 |
1.3183 |
0.9063 |
|
-0.6571 |
-1.1908 |
0.9063 |
| H5 |
-0.3347 |
1.3183 |
-0.9063 |
|
-0.6571 |
-1.1908 |
-0.9063 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
H4 |
H5 |
| C1 |
|
1.3753 |
1.7789 |
1.0929 |
1.0929 |
| F2 |
1.3753 |
| 2.5950 |
2.0178 |
2.0178 |
| Cl3 |
1.7789 |
2.5950 |
| 2.3612 |
2.3612 |
| H4 |
1.0929 |
2.0178 |
2.3612 |
| 1.8126 |
| H5 |
1.0929 |
2.0178 |
2.3612 |
1.8126 |
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Maximum atom distance is 2.5950Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Cl3 |
110.057 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.137 |
|
F2 |
C1 |
H5 |
109.137 |
|
Cl3 |
C1 |
H4 |
108.226 |
|
Cl3 |
C1 |
H5 |
108.226 |
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H4 |
C1 |
H5 |
112.041 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.