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 CH3D (methane-d) 1A1 C3V

1910171554
InChI=1S/CH4/h1H4/i1D INChIKey=VNWKTOKETHGBQD-MICDWDOJSA-N

MP3/6-31G*


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 -1.0914   0.0000 0.0000 -1.0914
H3 0.0000 1.0288 0.3638   0.0000 1.0288 0.3638
H4 -0.8910 -0.5144 0.3638   -0.8910 -0.5144 0.3638
H5 0.8910 -0.5144 0.3638   0.8910 -0.5144 0.3638
Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C1 1.0914 1.0912 1.0912 1.0912
H2 1.0914 1.7821 1.7821 1.7821
H3 1.0912 1.7821 1.7820 1.7820
H4 1.0912 1.7821 1.7820 1.7820
H5 1.0912 1.7821 1.7820 1.7820
Maximum atom distance is 1.7821Å between atoms H2 and H3.
picture of methane-d
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
D2 C1 H3 109.471 D2 C1 H4 109.471
D2 C1 H5 109.471 H3 C1 H4 109.471
H3 C1 H5 109.471 H4 C1 H5 109.471

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