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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 CF2O (Carbonic difluoride)
1A1 C2V
1910171554
InChI=1S/CF2O/c2-1(3)4 INChIKey=IYRWEQXVUNLMAY-UHFFFAOYSA-N
CCSD(T)=FULL/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.3181 |
|
1.3181 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.1426 |
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0.1426 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.0651 |
-0.6334 |
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-0.6334 |
1.0651 |
0.0000 |
F4 |
0.0000 |
-1.0651 |
-0.6334 |
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-0.6334 |
-1.0651 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
F3 |
F4 |
O1 |
|
1.1755 |
2.2232 |
2.2232 |
C2 |
1.1755 |
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1.3178 |
1.3178 |
F3 |
2.2232 |
1.3178 |
| 2.1302 |
F4 |
2.2232 |
1.3178 |
2.1302 |
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Maximum atom distance is 2.2232Å
between atoms O1 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
F3 |
126.073 |
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O1 |
C2 |
F4 |
126.073 |
F3 |
C2 |
F4 |
107.854 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.