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Geometry for C4H10O2 (Ethane, 1,2-dimethoxy-) 1Ag C2H

1910171554
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 INChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.4296 1.7388 0.0000   1.7492 0.3851 0.0000
O2 -0.4296 -1.7388 0.0000   -1.7492 -0.3851 0.0000
C3 0.2728 -2.9566 0.0000   -2.9487 0.3482 0.0000
C4 -0.2728 2.9566 0.0000   2.9487 -0.3482 0.0000
C5 -0.4296 0.6229 0.0000   0.6118 -0.4454 0.0000
C6 0.4296 -0.6229 0.0000   -0.6118 0.4454 0.0000
H7 0.4688 3.7618 0.0000   3.7725 0.3726 0.0000
H8 -0.4688 -3.7618 0.0000   -3.7725 -0.3726 0.0000
H9 0.9098 -3.0543 0.8955   -3.0301 0.9875 0.8955
H10 0.9098 -3.0543 -0.8955   -3.0301 0.9875 -0.8955
H11 -0.9098 3.0543 0.8955   3.0301 -0.9875 0.8955
H12 -0.9098 3.0543 -0.8955   3.0301 -0.9875 -0.8955
H13 -1.0802 0.6288 0.8918   0.6010 -1.0959 0.8918
H14 -1.0802 0.6288 -0.8918   0.6010 -1.0959 -0.8918
H15 1.0802 -0.6288 0.8918   -0.6010 1.0959 0.8918
H16 1.0802 -0.6288 -0.8918   -0.6010 1.0959 -0.8918
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 3.5821 4.6980 1.4059 1.4083 2.3617 2.0234 5.5734 4.8996 4.8996 2.0801 2.0801 2.0753 2.0753 2.6123 2.6123
O2 3.5821 1.4059 4.6980 2.3617 1.4083 5.5734 2.0234 2.0801 2.0801 4.8996 4.8996 2.6123 2.6123 2.0753 2.0753
C3 4.6980 1.4059 5.9384 3.6478 2.3389 6.7212 1.0946 1.1033 1.1033 6.1913 6.1913 3.9346 3.9346 2.6203 2.6203
C4 1.4059 4.6980 5.9384 2.3389 3.6478 1.0946 6.7212 6.1913 6.1913 1.1033 1.1033 2.6203 2.6203 3.9346 3.9346
C5 1.4083 2.3617 3.6478 2.3389 1.5134 3.2649 4.3849 4.0148 4.0148 2.6352 2.6352 1.1039 1.1039 2.1545 2.1545
C6 2.3617 1.4083 2.3389 3.6478 1.5134 4.3849 3.2649 2.6352 2.6352 4.0148 4.0148 2.1545 2.1545 1.1039 1.1039
H7 2.0234 5.5734 6.7212 1.0946 3.2649 4.3849 7.5817 6.8888 6.8888 1.7897 1.7897 3.6069 3.6069 4.5218 4.5218
H8 5.5734 2.0234 1.0946 6.7212 4.3849 3.2649 7.5817 1.7897 1.7897 6.8888 6.8888 4.5218 4.5218 3.6069 3.6069
H9 4.8996 2.0801 1.1033 6.1913 4.0148 2.6352 6.8888 1.7897 1.7910 6.3740 6.6208 4.1864 4.5520 2.4315 3.0177
H10 4.8996 2.0801 1.1033 6.1913 4.0148 2.6352 6.8888 1.7897 1.7910 6.6208 6.3740 4.5520 4.1864 3.0177 2.4315
H11 2.0801 4.8996 6.1913 1.1033 2.6352 4.0148 1.7897 6.8888 6.3740 6.6208 1.7910 2.4315 3.0177 4.1864 4.5520
H12 2.0801 4.8996 6.1913 1.1033 2.6352 4.0148 1.7897 6.8888 6.6208 6.3740 1.7910 3.0177 2.4315 4.5520 4.1864
H13 2.0753 2.6123 3.9346 2.6203 1.1039 2.1545 3.6069 4.5218 4.1864 4.5520 2.4315 3.0177 1.7836 2.4998 3.0709
H14 2.0753 2.6123 3.9346 2.6203 1.1039 2.1545 3.6069 4.5218 4.5520 4.1864 3.0177 2.4315 1.7836 3.0709 2.4998
H15 2.6123 2.0753 2.6203 3.9346 2.1545 1.1039 4.5218 3.6069 2.4315 3.0177 4.1864 4.5520 2.4998 3.0709 1.7836
H16 2.6123 2.0753 2.6203 3.9346 2.1545 1.1039 4.5218 3.6069 3.0177 2.4315 4.5520 4.1864 3.0709 2.4998 1.7836
Maximum atom distance is 7.5817Å between atoms H7 and H8.
picture of Ethane, 1,2-dimethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C5 C6 107.813 O2 C6 C5 107.813
C3 O2 C6 112.429 C4 O1 C5 112.429
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 H7 107.379 O1 C4 H11 111.419
O1 C4 H12 111.419 O1 C5 H13 110.815
O1 C5 H14 110.815 O2 C3 H8 107.379
O2 C3 H9 111.419 O2 C3 H10 111.419
O2 C6 H15 110.815 O2 C6 H16 110.815
C5 C6 H15 109.814 C5 C6 H16 109.814
C6 C5 H13 109.814 C6 C5 H14 109.814
H7 C4 H11 109.028 H7 C4 H12 109.028
H8 C3 H9 109.028 H8 C3 H10 109.028
H9 C3 H10 108.515 H11 C4 H12 108.515
H13 C5 H14 107.774 H15 C6 H16 107.774

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