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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

PBEPBE/6-311+G(3df,2p)


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.2735
C2 0.0000 1.1823 -0.5156
C3 0.0000 -1.1823 -0.5156
C4 0.0000 2.3876 0.4056
C5 0.0000 -2.3876 0.4056
H6 0.8915 1.1937 -1.1752
H7 -0.8915 1.1937 -1.1752
H8 0.8915 -1.1937 -1.1752
H9 -0.8915 -1.1937 -1.1752
H10 0.0000 3.3162 -0.1815
H11 0.0000 -3.3162 -0.1815
H12 -0.8899 2.3848 1.0490
H13 0.8899 2.3848 1.0490
H14 0.8899 -2.3848 1.0490
H15 -0.8899 -2.3848 1.0490
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
O1 1.4215 1.4215 2.3913 2.3913 2.0781 2.0781 2.0781 2.0781 3.3473 3.3473 2.6609 2.6609 2.6609 2.6609
C2 1.4215 2.3647 1.5170 3.6869 1.1090 1.1090 2.6221 2.6221 2.1599 4.5110 2.1647 2.1647 3.9956 3.9956
C3 1.4215 2.3647 3.6869 1.5170 2.6221 2.6221 1.1090 1.1090 4.5110 2.1599 3.9956 3.9956 2.1647 2.1647
C4 2.3913 1.5170 3.6869 4.7753 2.1724 2.1724 4.0150 4.0150 1.0986 5.7340 1.0981 1.0981 4.8971 4.8971
C5 2.3913 3.6869 1.5170 4.7753 4.0150 4.0150 2.1724 2.1724 5.7340 1.0986 4.8971 4.8971 1.0981 1.0981
H6 2.0781 1.1090 2.6221 2.1724 4.0150 1.7830 2.3875 2.9798 2.5075 4.7034 3.0885 2.5230 4.2134 4.5745
H7 2.0781 1.1090 2.6221 2.1724 4.0150 1.7830 2.9798 2.3875 2.5075 4.7034 2.5230 3.0885 4.5745 4.2134
H8 2.0781 2.6221 1.1090 4.0150 2.1724 2.3875 2.9798 1.7830 4.7034 2.5075 4.5745 4.2134 2.5230 3.0885
H9 2.0781 2.6221 1.1090 4.0150 2.1724 2.9798 2.3875 1.7830 4.7034 2.5075 4.2134 4.5745 3.0885 2.5230
H10 3.3473 2.1599 4.5110 1.0986 5.7340 2.5075 2.5075 4.7034 4.7034 6.6325 1.7815 1.7815 5.8998 5.8998
H11 3.3473 4.5110 2.1599 5.7340 1.0986 4.7034 4.7034 2.5075 2.5075 6.6325 5.8998 5.8998 1.7815 1.7815
H12 2.6609 2.1647 3.9956 1.0981 4.8971 3.0885 2.5230 4.5745 4.2134 1.7815 5.8998 1.7797 5.0908 4.7696
H13 2.6609 2.1647 3.9956 1.0981 4.8971 2.5230 3.0885 4.2134 4.5745 1.7815 5.8998 1.7797 4.7696 5.0908
H14 2.6609 3.9956 2.1647 4.8971 1.0981 4.2134 4.5745 2.5230 3.0885 5.8998 1.7815 5.0908 4.7696 1.7797
H15 2.6609 3.9956 2.1647 4.8971 1.0981 4.5745 4.2134 3.0885 2.5230 5.8998 1.7815 4.7696 5.0908 1.7797
Maximum atom distance is 6.6325Å 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 108.886 O1 C3 C5 108.886
C2 O1 C3 112.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 109.798 O1 C2 H7 109.798
O1 C3 H8 109.798 O1 C3 H9 109.798
C2 C4 H10 110.305 C2 C4 H12 110.718
C2 C4 H13 110.718 C3 C5 H11 110.305
C3 C5 H14 110.718 C3 C5 H15 110.718
C4 C2 H6 110.671 C4 C2 H7 110.671
C5 C3 H8 110.671 C5 C3 H9 110.671
H6 C2 H7 107.002 H8 C3 H9 107.002
H10 C4 H12 108.378 H10 C4 H13 108.378
H11 C5 H14 108.378 H11 C5 H15 108.378
H12 C4 H13 108.262 H14 C5 H15 108.262

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