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 CHD3 (methane-d3) 1A1 C3V

1910171554
InChI=1S/CH4/h1H4/i1D3 INChIKey=VNWKTOKETHGBQD-FIBGUPNXSA-N

M06-2X/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0001   0.0001 0.0000 0.0000
H2 0.0000 0.0000 -1.0900   -1.0900 0.0000 0.0000
H3 0.0000 1.0273 0.3632   0.3632 1.0273 0.0000
H4 -0.8896 -0.5136 0.3632   0.3632 -0.5136 -0.8896
H5 0.8896 -0.5136 0.3632   0.3632 -0.5136 0.8896
Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C1 1.0901 1.0896 1.0896 1.0896
H2 1.0901 1.7797 1.7797 1.7797
H3 1.0896 1.7797 1.7793 1.7793
H4 1.0896 1.7797 1.7793 1.7793
H5 1.0896 1.7797 1.7793 1.7793
Maximum atom distance is 1.7797Å between atoms H2 and H3.
picture of methane-d3
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
D3 C1 D4 109.471 D3 C1 D5 109.471
D4 C1 D5 109.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 D3 109.471 H2 C1 D4 109.471
H2 C1 D5 109.471

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