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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 COFCl (Carbonic chloride fluoride)
1A' CS
1910171554
InChI=1S/CClFO/c2-1(3)4 INChIKey=OXVVNXMNLYYMOL-UHFFFAOYSA-N
B97D3/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5191 |
0.0000 |
|
0.5012 |
0.1351 |
0.0000 |
O2 |
-0.8064 |
1.3796 |
0.0000 |
|
1.5419 |
-0.4196 |
0.0000 |
Cl3 |
-0.3224 |
-1.2143 |
0.0000 |
|
-1.0885 |
-0.6273 |
0.0000 |
F4 |
1.3257 |
0.7212 |
0.0000 |
|
0.3514 |
1.4678 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Cl3 |
F4 |
C1 |
|
1.1793 |
1.7631 |
1.3411 |
O2 |
1.1793 |
| 2.6387 |
2.2315 |
Cl3 |
1.7631 |
2.6387 |
| 2.5421 |
F4 |
1.3411 |
2.2315 |
2.5421 |
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Maximum atom distance is 2.6387Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
Cl3 |
126.323 |
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O2 |
C1 |
F4 |
124.474 |
Cl3 |
C1 |
F4 |
109.204 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.