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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

BLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3514 1.2914 0.0000   -1.8690 0.0227 0.0000
O2 0.0000 0.7255 0.0000   -0.5076 -0.5184 0.0000
C3 0.0006 -0.7483 0.0000   0.5231 0.5351 0.0000
C4 -1.4616 -1.2036 0.0000   1.8864 -0.1625 0.0000
H5 1.2227 2.3826 0.0000   -2.5406 -0.8470 0.0000
H6 1.9234 0.9883 0.9006   -2.0658 0.6394 0.9006
H7 1.9234 0.9883 -0.9006   -2.0658 0.6394 -0.9006
H8 0.5379 -1.1248 -0.8965   0.4026 1.1801 -0.8965
H9 0.5379 -1.1248 0.8965   0.4026 1.1801 0.8965
H10 -1.5224 -2.3055 0.0000   2.7007 0.5823 0.0000
H11 -1.9828 -0.8224 0.8929   1.9921 -0.7995 0.8929
H12 -1.9828 -0.8224 -0.8929   1.9921 -0.7995 -0.8929
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.4651 2.4464 3.7600 1.0988 1.1091 1.1091 2.7025 2.7025 4.6039 4.0475 4.0475
O2 1.4651 1.4738 2.4203 2.0594 2.1400 2.1400 2.1253 2.1253 3.3918 2.6692 2.6692
C3 2.4464 1.4738 1.5314 3.3610 2.7430 2.7430 1.1109 1.1109 2.1781 2.1764 2.1764
C4 3.7600 2.4203 1.5314 4.4796 4.1320 4.1320 2.1927 2.1927 1.1035 1.1020 1.1020
H5 1.0988 2.0594 3.3610 4.4796 1.8017 1.8017 3.6844 3.6844 5.4327 4.6200 4.6200
H6 1.1091 2.1400 2.7430 4.1320 1.8017 1.8011 3.1007 2.5269 4.8511 4.3055 4.6641
H7 1.1091 2.1400 2.7430 4.1320 1.8017 1.8011 2.5269 3.1007 4.8511 4.6641 4.3055
H8 2.7025 2.1253 1.1109 2.1927 3.6844 3.1007 2.5269 1.7930 2.5382 3.1060 2.5388
H9 2.7025 2.1253 1.1109 2.1927 3.6844 2.5269 3.1007 1.7930 2.5382 2.5388 3.1060
H10 4.6039 3.3918 2.1781 1.1035 5.4327 4.8511 4.8511 2.5382 2.5382 1.7913 1.7913
H11 4.0475 2.6692 2.1764 1.1020 4.6200 4.3055 4.6641 3.1060 2.5388 1.7913 1.7859
H12 4.0475 2.6692 2.1764 1.1020 4.6200 4.6641 4.3055 2.5388 3.1060 1.7913 1.7859
Maximum atom distance is 5.4327Å 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 112.696 O2 C3 C4 107.271
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 105.997 O2 C1 H6 111.728
O2 C1 H7 111.728 O2 C3 H8 109.824
O2 C3 H9 109.824 C3 C4 H10 110.456
C3 C4 H11 110.412 C3 C4 H12 110.412
C4 C3 H8 111.164 C4 C3 H9 111.164
H5 C1 H6 109.373 H5 C1 H7 109.373
H6 C1 H7 108.584 H8 C3 H9 107.602
H10 C4 H11 108.622 H10 C4 H12 108.622
H11 C4 H12 108.253

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