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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
QCISD/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.6752 |
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1.6752 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.4992 |
|
0.4992 |
0.0000 |
0.0000 |
Cl3 |
0.0000 |
1.4488 |
-0.4823 |
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-0.4823 |
0.0000 |
1.4488 |
Cl4 |
0.0000 |
-1.4488 |
-0.4823 |
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-0.4823 |
0.0000 |
-1.4488 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
Cl3 |
Cl4 |
O1 |
|
1.1761 |
2.5988 |
2.5988 |
C2 |
1.1761 |
| 1.7499 |
1.7499 |
Cl3 |
2.5988 |
1.7499 |
| 2.8976 |
Cl4 |
2.5988 |
1.7499 |
2.8976 |
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Maximum atom distance is 2.8976Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
Cl3 |
124.113 |
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O1 |
C2 |
Cl4 |
124.113 |
Cl3 |
C2 |
Cl4 |
111.774 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.