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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5078 |
0.0000 |
|
0.4903 |
-0.1323 |
0.0000 |
| O2 |
-0.8190 |
1.3535 |
0.0000 |
|
1.0935 |
-1.1433 |
0.0000 |
| Cl3 |
-0.3042 |
-1.2019 |
0.0000 |
|
-1.2397 |
0.0194 |
0.0000 |
| F4 |
1.3026 |
0.7286 |
0.0000 |
|
1.0428 |
1.0679 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Cl3 |
F4 |
| C1 |
|
1.1773 |
1.7366 |
1.3212 |
| O2 |
1.1773 |
| 2.6067 |
2.2117 |
| Cl3 |
1.7366 |
2.6067 |
| 2.5117 |
| F4 |
1.3212 |
2.2117 |
2.5117 |
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Maximum atom distance is 2.6067Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
Cl3 |
125.830 |
|
O2 |
C1 |
F4 |
124.460 |
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Cl3 |
C1 |
F4 |
109.710 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.