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Geometry for C4H10O (Ethoxy ethane) 1A1 C2V

1910171554
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 INChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.2682   0.2682 0.0000 0.0000
C2 0.0000 1.1751 -0.5131   -0.5131 0.0000 1.1751
C3 0.0000 -1.1751 -0.5131   -0.5131 0.0000 -1.1751
C4 0.0000 2.3755 0.4056   0.4056 0.0000 2.3755
C5 0.0000 -2.3755 0.4056   0.4056 0.0000 -2.3755
H6 0.8895 1.1879 -1.1694   -1.1694 0.8895 1.1879
H7 -0.8895 1.1879 -1.1694   -1.1694 -0.8895 1.1879
H8 0.8895 -1.1879 -1.1694   -1.1694 0.8895 -1.1879
H9 -0.8895 -1.1879 -1.1694   -1.1694 -0.8895 -1.1879
H10 0.0000 3.3016 -0.1827   -0.1827 0.0000 3.3016
H11 0.0000 -3.3016 -0.1827   -0.1827 0.0000 -3.3016
H12 -0.8892 2.3717 1.0472   1.0472 -0.8892 2.3717
H13 0.8892 2.3717 1.0472   1.0472 0.8892 2.3717
H14 0.8892 -2.3717 1.0472   1.0472 0.8892 -2.3717
H15 -0.8892 -2.3717 1.0472   1.0472 -0.8892 -2.3717
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
O1 1.4111 1.4111 2.3794 2.3794 2.0661 2.0661 2.0661 2.0661 3.3323 3.3323 2.6500 2.6500 2.6500 2.6500
C2 1.4111 2.3502 1.5116 3.6675 1.1055 1.1055 2.6087 2.6087 2.1521 4.4889 2.1580 2.1580 3.9755 3.9755
C3 1.4111 2.3502 3.6675 1.5116 2.6087 2.6087 1.1055 1.1055 4.4889 2.1521 3.9755 3.9755 2.1580 2.1580
C4 2.3794 1.5116 3.6675 4.7509 2.1638 2.1638 3.9961 3.9961 1.0972 5.7075 1.0965 1.0965 4.8721 4.8721
C5 2.3794 3.6675 1.5116 4.7509 3.9961 3.9961 2.1638 2.1638 5.7075 1.0972 4.8721 4.8721 1.0965 1.0965
H6 2.0661 1.1055 2.6087 2.1638 3.9961 1.7790 2.3757 2.9680 2.4966 4.6819 3.0787 2.5129 4.1933 4.5549
H7 2.0661 1.1055 2.6087 2.1638 3.9961 1.7790 2.9680 2.3757 2.4966 4.6819 2.5129 3.0787 4.5549 4.1933
H8 2.0661 2.6087 1.1055 3.9961 2.1638 2.3757 2.9680 1.7790 4.6819 2.4966 4.5549 4.1933 2.5129 3.0787
H9 2.0661 2.6087 1.1055 3.9961 2.1638 2.9680 2.3757 1.7790 4.6819 2.4966 4.1933 4.5549 3.0787 2.5129
H10 3.3323 2.1521 4.4889 1.0972 5.7075 2.4966 2.4966 4.6819 4.6819 6.6033 1.7799 1.7799 5.8728 5.8728
H11 3.3323 4.4889 2.1521 5.7075 1.0972 4.6819 4.6819 2.4966 2.4966 6.6033 5.8728 5.8728 1.7799 1.7799
H12 2.6500 2.1580 3.9755 1.0965 4.8721 3.0787 2.5129 4.5549 4.1933 1.7799 5.8728 1.7784 5.0657 4.7433
H13 2.6500 2.1580 3.9755 1.0965 4.8721 2.5129 3.0787 4.1933 4.5549 1.7799 5.8728 1.7784 4.7433 5.0657
H14 2.6500 3.9755 2.1580 4.8721 1.0965 4.1933 4.5549 2.5129 3.0787 5.8728 1.7799 5.0657 4.7433 1.7784
H15 2.6500 3.9755 2.1580 4.8721 1.0965 4.5549 4.1933 3.0787 2.5129 5.8728 1.7799 4.7433 5.0657 1.7784
Maximum atom distance is 6.6033Å between atoms H10 and H11.
picture of Ethoxy ethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 108.953 O1 C3 C5 108.953
C2 O1 C3 112.763
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 109.774 O1 C2 H7 109.774
O1 C3 H8 109.774 O1 C3 H9 109.774
C2 C4 H10 110.152 C2 C4 H12 110.662
C2 C4 H13 110.662 C3 C5 H11 110.152
C3 C5 H14 110.662 C3 C5 H15 110.662
C4 C2 H6 110.587 C4 C2 H7 110.587
C5 C3 H8 110.587 C5 C3 H9 110.587
H6 C2 H7 107.148 H8 C3 H9 107.148
H10 C4 H12 108.459 H10 C4 H13 108.459
H11 C5 H14 108.459 H11 C5 H15 108.459
H12 C4 H13 108.375 H14 C5 H15 108.375

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