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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 C2H2ClF (Dioxymethyl radical)
2A' CS
1910171554
InChI=1S/CH2O2/c1-3-2/h1H2 INChIKey=
B1B95/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.4531 |
0.0000 |
|
-0.0016 |
0.4531 |
0.0000 |
C2 |
1.0627 |
-0.2185 |
0.0000 |
|
1.0634 |
-0.2149 |
0.0000 |
H3 |
0.9980 |
-1.3007 |
0.0000 |
|
1.0025 |
-1.2972 |
0.0000 |
H4 |
1.9774 |
0.3581 |
0.0000 |
|
1.9761 |
0.3649 |
0.0000 |
O5 |
-1.1690 |
-0.1714 |
0.0000 |
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-1.1683 |
-0.1754 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
H3 |
H4 |
O5 |
O1 |
|
1.2572 |
2.0179 |
1.9796 |
1.3253 |
C2 |
1.2572 |
|
1.0841 |
1.0813 |
2.2322 |
H3 |
2.0179 |
1.0841 |
| 1.9263 |
2.4436 |
H4 |
1.9796 |
1.0813 |
1.9263 |
| 3.1906 |
O5 |
1.3253 |
2.2322 |
2.4436 |
3.1906 |
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Maximum atom distance is 3.1906Å
between atoms H4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
O1 |
O5 |
119.591 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H3 |
118.873 |
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O1 |
C2 |
H4 |
115.475 |
H3 |
C2 |
H4 |
125.652 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.