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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
B1B95/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5038 |
0.0000 |
|
0.4858 |
0.1334 |
0.0000 |
O2 |
-0.7963 |
1.3597 |
0.0000 |
|
1.5220 |
-0.4079 |
0.0000 |
Cl3 |
-0.3153 |
-1.1913 |
0.0000 |
|
-1.0653 |
-0.6195 |
0.0000 |
F4 |
1.3035 |
0.7057 |
0.0000 |
|
0.3354 |
1.4438 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Cl3 |
F4 |
C1 |
|
1.1691 |
1.7242 |
1.3190 |
O2 |
1.1691 |
| 2.5960 |
2.1993 |
Cl3 |
1.7242 |
2.5960 |
| 2.4938 |
F4 |
1.3190 |
2.1993 |
2.4938 |
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Maximum atom distance is 2.5960Å
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 |
126.528 |
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O2 |
C1 |
F4 |
124.129 |
Cl3 |
C1 |
F4 |
109.343 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.