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Geometry for CH3OC2H5 (Ethane, methoxy-) 1A' CS

1910171554
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3 INChIKey=XOBKSJJDNFUZPF-UHFFFAOYSA-N

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3170 1.2297 0.0000   1.8011 -0.0526 0.0000
O2 0.0162 0.7039 0.0000   0.5067 0.4889 0.0000
C3 0.0000 -0.7036 0.0000   -0.4950 -0.5001 0.0000
C4 -1.4419 -1.1589 0.0000   -1.8400 0.1908 0.0000
H5 1.2270 2.3126 0.0000   2.4989 0.7803 0.0000
H6 1.8757 0.9181 0.8881   1.9789 -0.6671 0.8881
H7 1.8757 0.9181 -0.8881   1.9789 -0.6671 -0.8881
H8 0.5263 -1.0861 -0.8826   -0.3901 -1.1421 -0.8826
H9 0.5263 -1.0861 0.8826   -0.3901 -1.1421 0.8826
H10 -1.5006 -2.2471 0.0000   -2.6473 -0.5413 0.0000
H11 -1.9553 -0.7819 0.8825   -1.9396 0.8199 0.8825
H12 -1.9553 -0.7819 -0.8825   -1.9396 0.8199 -0.8825
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.4031 2.3393 3.6493 1.0866 1.0945 1.0945 2.6014 2.6014 4.4752 3.9413 3.9413
O2 1.4031 1.4077 2.3656 2.0134 2.0718 2.0718 2.0599 2.0599 3.3180 2.6217 2.6217
C3 2.3393 1.4077 1.5121 3.2562 2.6338 2.6338 1.0964 1.0964 2.1527 2.1467 2.1467
C4 3.6493 2.3656 1.5121 4.3789 4.0136 4.0136 2.1582 2.1582 1.0898 1.0884 1.0884
H5 1.0866 2.0134 3.2562 4.3789 1.7760 1.7760 3.5807 3.5807 5.3133 4.5257 4.5257
H6 1.0945 2.0718 2.6338 4.0136 1.7760 1.7762 2.9955 2.4161 4.7124 4.1912 4.5499
H7 1.0945 2.0718 2.6338 4.0136 1.7760 1.7762 2.4161 2.9955 4.7124 4.5499 4.1912
H8 2.6014 2.0599 1.0964 2.1582 3.5807 2.9955 2.4161 1.7651 2.4970 3.0605 2.5002
H9 2.6014 2.0599 1.0964 2.1582 3.5807 2.4161 2.9955 1.7651 2.4970 2.5002 3.0605
H10 4.4752 3.3180 2.1527 1.0898 5.3133 4.7124 4.7124 2.4970 2.4970 1.7700 1.7700
H11 3.9413 2.6217 2.1467 1.0884 4.5257 4.1912 4.5499 3.0605 2.5002 1.7700 1.7651
H12 3.9413 2.6217 2.1467 1.0884 4.5257 4.5499 4.1912 2.5002 3.0605 1.7700 1.7651
Maximum atom distance is 5.3133Å between atoms H5 and H10.
picture of Ethane, methoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 C3 112.665 O2 C3 C4 108.183
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 107.253 O2 C1 H6 111.503
O2 C1 H7 111.503 O2 C3 H8 110.078
O2 C3 H9 110.078 C3 C4 H10 110.610
C3 C4 H11 110.212 C3 C4 H12 110.212
C4 C3 H8 110.651 C4 C3 H9 110.651
H5 C1 H6 109.027 H5 C1 H7 109.027
H6 C1 H7 108.472 H8 C3 H9 107.207
H10 C4 H11 108.696 H10 C4 H12 108.696
H11 C4 H12 108.356

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