return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NaOCH3 (Sodium methoxide) 1A1 C3V

1910171554
InChI=1S/CH3O.Na/c1-2;/h1H3;/q-1;+1 INChIKey=WQDUMFSSJAZKTM-UHFFFAOYSA-N

mPW1PW91/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Na1 0.0000 0.0000 1.6743   1.6743 0.0000 0.0000
O2 0.0000 0.0000 -0.2822   -0.2822 0.0000 0.0000
C3 0.0000 0.0000 -1.6503   -1.6503 0.0000 0.0000
H4 0.0000 1.0210 -2.0861   -2.0861 1.0107 -0.1444
H5 0.8842 -0.5105 -2.0861   -2.0861 -0.3803 0.9475
H6 -0.8842 -0.5105 -2.0861   -2.0861 -0.6304 -0.8031
Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na1 1.9565 3.3246 3.8966 3.8966 3.8966
O2 1.9565 1.3681 2.0728 2.0728 2.0728
C3 3.3246 1.3681 1.1102 1.1102 1.1102
H4 3.8966 2.0728 1.1102 1.7684 1.7684
H5 3.8966 2.0728 1.1102 1.7684 1.7684
H6 3.8966 2.0728 1.1102 1.7684 1.7684
Maximum atom distance is 3.8966Å between atoms Na1 and H5.
picture of Sodium methoxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Na1 O2 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C3 H4 113.118 O2 C3 H5 113.118
O2 C3 H6 113.118 H4 C3 H5 105.591
H4 C3 H6 105.591 H5 C3 H6 105.591

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.