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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
MP2/SDD
 
Point group is C2v
| Atom | 
Internal | 
 | 
Principal | 
| x (Å) | 
y (Å) | 
z (Å) | 
  | 
a (Å) | 
b (Å) | 
c (Å) | 
| O1 | 
0.0000 | 
0.0000 | 
0.7070 | 
  | 
0.7070 | 
0.0000 | 
0.0000 | 
| C2 | 
0.0000 | 
0.0000 | 
-0.5621 | 
  | 
-0.5621 | 
0.0000 | 
0.0000 | 
| H3 | 
0.0000 | 
0.9430 | 
-1.1415 | 
  | 
-1.1415 | 
0.9430 | 
0.0000 | 
| H4 | 
0.0000 | 
-0.9430 | 
-1.1415 | 
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-1.1415 | 
-0.9430 | 
0.0000 | 
Atom - Atom Distances (Å)
|   | 
O1 | 
C2 | 
H3 | 
H4 | 
  |  O1 | 
          | 
         1.2691 | 
      
         2.0751 | 
      
         2.0751 | 
  
  
  |  C2 | 
         
         1.2691 | 
          | 
         1.1068 | 
         
         1.1068 | 
  
  
  |  H3 | 
      
         2.0751 | 
         
         1.1068 | 
      
          | 1.8860 | 
  
  
  |  H4 | 
      
         2.0751 | 
         
         1.1068 | 
      
         1.8860 | 
  
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Maximum atom distance is 2.0751Å 
between atoms O1 and H3.
 
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 | 
atom2 | 
atom3 | 
angle | 
         |  
atom1 | 
atom2 | 
atom3 | 
angle | 
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 | 
atom2 | 
atom3 | 
angle | 
         |  
atom1 | 
atom2 | 
atom3 | 
angle | 
| 
    O1 | 
    C2 | 
    H3 | 
    121.566 | 
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    O1 | 
    C2 | 
    H4 | 
    121.566 | 
| 
    H3 | 
    C2 | 
    H4 | 
    116.868 | 
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For information on specific bond angles or dihedrals 
see the geometry comparison page in section 
Comparisons > Geometry > Bonds, angles.