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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CCl2O (Phosgene)
1A1 C2V
1910171554
InChI=1S/CCl2O/c2-1(3)4 INChIKey=YGYAWVDWMABLBF-UHFFFAOYSA-N
MP2=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.6883 |
|
0.0000 |
1.6883 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.4987 |
|
0.0000 |
0.4987 |
0.0000 |
| Cl3 |
0.0000 |
1.4465 |
-0.4852 |
|
1.4465 |
-0.4852 |
0.0000 |
| Cl4 |
0.0000 |
-1.4465 |
-0.4852 |
|
-1.4465 |
-0.4852 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
Cl3 |
Cl4 |
| O1 |
|
1.1895 |
2.6109 |
2.6109 |
| C2 |
1.1895 |
| 1.7495 |
1.7495 |
| Cl3 |
2.6109 |
1.7495 |
| 2.8931 |
| Cl4 |
2.6109 |
1.7495 |
2.8931 |
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Maximum atom distance is 2.8931Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
Cl3 |
124.225 |
|
O1 |
C2 |
Cl4 |
124.225 |
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Cl3 |
C2 |
Cl4 |
111.551 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.