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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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Molecule problem. Defaulted to H2CO
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for ()
1A1 C2V
1910171554
InChI=1S/CH2O/c1-2/h1H2 INChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N
BLYP/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 |
0.6844 |
|
0.6844 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.5337 |
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-0.5337 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9450 |
-1.1366 |
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-1.1366 |
0.9450 |
0.0000 |
H4 |
0.0000 |
-0.9450 |
-1.1366 |
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-1.1366 |
-0.9450 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
H3 |
H4 |
O1 |
|
1.2182 |
2.0516 |
2.0516 |
C2 |
1.2182 |
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1.1209 |
1.1209 |
H3 |
2.0516 |
1.1209 |
| 1.8899 |
H4 |
2.0516 |
1.1209 |
1.8899 |
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Maximum atom distance is 2.0516Å
between atoms O1 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H3 |
122.538 |
|
O1 |
C2 |
H4 |
122.538 |
H3 |
C2 |
H4 |
114.925 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.