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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

QCISD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3245 1.2308 0.0000   1.8071 -0.0580 0.0000
O2 0.0085 0.7132 0.0000   0.5080 0.5007 0.0000
C3 0.0000 -0.7056 0.0000   -0.4966 -0.5012 0.0000
C4 -1.4442 -1.1653 0.0000   -1.8461 0.1887 0.0000
H5 1.2420 2.3157 0.0000   2.5122 0.7708 0.0000
H6 1.8820 0.9130 0.8891   1.9795 -0.6761 0.8891
H7 1.8820 0.9130 -0.8891   1.9795 -0.6761 -0.8891
H8 0.5291 -1.0873 -0.8843   -0.3895 -1.1448 -0.8843
H9 0.5291 -1.0873 0.8843   -0.3895 -1.1448 0.8843
H10 -1.4985 -2.2548 0.0000   -2.6515 -0.5470 0.0000
H11 -1.9577 -0.7887 0.8841   -1.9458 0.8176 0.8841
H12 -1.9577 -0.7887 -0.8841   -1.9458 0.8176 -0.8841
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.4141 2.3460 3.6615 1.0881 1.0965 1.0965 2.6054 2.6054 4.4854 3.9538 3.9538
O2 1.4141 1.4188 2.3747 2.0222 2.0834 2.0834 2.0724 2.0724 3.3287 2.6274 2.6274
C3 2.3460 1.4188 1.5156 3.2666 2.6367 2.6367 1.0989 1.0989 2.1554 2.1496 2.1496
C4 3.6615 2.3747 1.5156 4.3970 4.0217 4.0217 2.1638 2.1638 1.0908 1.0895 1.0895
H5 1.0881 2.0222 3.2666 4.3970 1.7798 1.7798 3.5876 3.5876 5.3292 4.5450 4.5450
H6 1.0965 2.0834 2.6367 4.0217 1.7798 1.7781 2.9961 2.4149 4.7174 4.1999 4.5589
H7 1.0965 2.0834 2.6367 4.0217 1.7798 1.7781 2.4149 2.9961 4.7174 4.5589 4.1999
H8 2.6054 2.0724 1.0989 2.1638 3.5876 2.9961 2.4149 1.7685 2.5012 3.0660 2.5046
H9 2.6054 2.0724 1.0989 2.1638 3.5876 2.4149 2.9961 1.7685 2.5012 2.5046 3.0660
H10 4.4854 3.3287 2.1554 1.0908 5.3292 4.7174 4.7174 2.5012 2.5012 1.7725 1.7725
H11 3.9538 2.6274 2.1496 1.0895 4.5450 4.1999 4.5589 3.0660 2.5046 1.7725 1.7681
H12 3.9538 2.6274 2.1496 1.0895 4.5450 4.5589 4.1999 2.5046 3.0660 1.7725 1.7681
Maximum atom distance is 5.3292Å 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 111.811 O2 C3 C4 108.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 107.122 O2 C1 H6 111.539
O2 C1 H7 111.539 O2 C3 H8 110.151
O2 C3 H9 110.151 C3 C4 H10 110.510
C3 C4 H11 110.135 C3 C4 H12 110.135
C4 C3 H8 110.697 C4 C3 H9 110.697
H5 C1 H6 109.117 H5 C1 H7 109.117
H6 C1 H7 108.356 H8 C3 H9 107.157
H10 C4 H11 108.768 H10 C4 H12 108.768
H11 C4 H12 108.475

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