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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
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5102 |
0.0000 |
|
0.4929 |
0.1317 |
0.0000 |
| O2 |
-0.8172 |
1.3506 |
0.0000 |
|
1.5158 |
-0.4407 |
0.0000 |
| Cl3 |
-0.2996 |
-1.1982 |
0.0000 |
|
-1.0802 |
-0.5989 |
0.0000 |
| F4 |
1.2924 |
0.7225 |
0.0000 |
|
0.3643 |
1.4351 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Cl3 |
F4 |
| C1 |
|
1.1722 |
1.7344 |
1.3097 |
| O2 |
1.1722 |
| 2.6008 |
2.2011 |
| Cl3 |
1.7344 |
2.6008 |
| 2.4947 |
| F4 |
1.3097 |
2.2011 |
2.4947 |
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Maximum atom distance is 2.6008Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
Cl3 |
125.853 |
|
O2 |
C1 |
F4 |
124.869 |
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Cl3 |
C1 |
F4 |
109.278 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.