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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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8040 |
0.0000 |
|
0.5507 |
0.5858 |
0.0000 |
| F2 |
1.3525 |
0.7608 |
0.0000 |
|
1.5065 |
-0.3720 |
0.0000 |
| Cl3 |
-0.6749 |
-0.8396 |
0.0000 |
|
-1.0668 |
-0.1495 |
0.0000 |
| H4 |
-0.3491 |
1.3007 |
0.8996 |
|
0.6365 |
1.1869 |
0.8996 |
| H5 |
-0.3491 |
1.3007 |
-0.8996 |
|
0.6365 |
1.1869 |
-0.8996 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
H4 |
H5 |
| C1 |
|
1.3532 |
1.7768 |
1.0853 |
1.0853 |
| F2 |
1.3532 |
| 2.5829 |
1.9990 |
1.9990 |
| Cl3 |
1.7768 |
2.5829 |
| 2.3444 |
2.3444 |
| H4 |
1.0853 |
1.9990 |
2.3444 |
| 1.7992 |
| H5 |
1.0853 |
1.9990 |
2.3444 |
1.7992 |
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Maximum atom distance is 2.5829Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Cl3 |
110.496 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.642 |
|
F2 |
C1 |
H5 |
109.642 |
|
Cl3 |
C1 |
H4 |
107.527 |
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Cl3 |
C1 |
H5 |
107.527 |
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H4 |
C1 |
H5 |
111.971 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.