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

HSEh1PBE/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 -0.0000 -0.0000
H2 0.0000 0.0000 -1.0887   0.0000 1.0887 0.0004
H3 0.0000 1.0263 0.3629   1.0263 -0.3629 -0.0001
H4 -0.8888 -0.5131 0.3629   -0.5131 -0.3632 0.8887
H5 0.8888 -0.5131 0.3629   -0.5131 -0.3626 -0.8889
Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C1 1.0888 1.0885 1.0885 1.0885
H2 1.0888 1.7778 1.7778 1.7778
H3 1.0885 1.7778 1.7776 1.7776
H4 1.0885 1.7778 1.7776 1.7776
H5 1.0885 1.7778 1.7776 1.7776
Maximum atom distance is 1.7778Å between atoms H2 and H4.
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.