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 C2H6 (Ethane) 1A1g D3D

1910171554
InChI=1S/C2H6/c1-2/h1-2H3 INChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N

M06-2X/TZVP


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7626   0.7626 0.0000 0.0000
C2 0.0000 0.0000 -0.7626   -0.7626 0.0000 0.0000
H3 0.0000 1.0166 1.1577   1.1577 0.6281 0.7994
H4 -0.8804 -0.5083 1.1577   1.1577 -1.0063 0.1442
H5 0.8804 -0.5083 1.1577   1.1577 0.3783 -0.9436
H6 0.0000 -1.0166 -1.1577   -1.1577 -0.6281 -0.7994
H7 -0.8804 0.5083 -1.1577   -1.1577 -0.3783 0.9436
H8 0.8804 0.5083 -1.1577   -1.1577 1.0063 -0.1442
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5253 1.0907 1.0907 1.0907 2.1728 2.1728 2.1728
C2 1.5253 2.1728 2.1728 2.1728 1.0907 1.0907 1.0907
H3 1.0907 2.1728 1.7609 1.7609 3.0814 2.5288 2.5288
H4 1.0907 2.1728 1.7609 1.7609 2.5288 2.5288 3.0814
H5 1.0907 2.1728 1.7609 1.7609 2.5288 3.0814 2.5288
H6 2.1728 1.0907 3.0814 2.5288 2.5288 1.7609 1.7609
H7 2.1728 1.0907 2.5288 2.5288 3.0814 1.7609 1.7609
H8 2.1728 1.0907 2.5288 3.0814 2.5288 1.7609 1.7609
Maximum atom distance is 3.0814Å between atoms H3 and H6.
picture of Ethane
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
C1 C2 H6 111.236 C1 C2 H7 111.236
C1 C2 H8 111.236 C2 C1 H3 111.236
C2 C1 H4 111.236 C2 C1 H5 111.236
H3 C1 H4 107.650 H3 C1 H5 107.650
H4 C1 H5 107.650 H6 C2 H7 107.650
H6 C2 H8 107.650 H7 C2 H8 107.650

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