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

MP3=FULL/6-31+G**


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 1.0776   0.0000 0.0000 1.0776
H3 0.0000 1.0161 -0.3593   1.0030 -0.1628 -0.3593
H4 0.8799 -0.5080 -0.3593   -0.3605 0.9500 -0.3593
H5 -0.8799 -0.5080 -0.3593   -0.6424 -0.7872 -0.3593
Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C1 1.0776 1.0777 1.0777 1.0777
H2 1.0776 1.7599 1.7599 1.7599
H3 1.0777 1.7599 1.7599 1.7599
H4 1.0777 1.7599 1.7599 1.7599
H5 1.0777 1.7599 1.7599 1.7599
Maximum atom distance is 1.7599Å between atoms H4 and H5.
picture of methane-d3
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
D3 C1 D4 109.468 D3 C1 D5 109.468
D4 C1 D5 109.468
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 D3 109.474 H2 C1 D4 109.474
H2 C1 D5 109.474

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