return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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 1.3329 1.2532 0.0000   1.8287 0.0565 0.0000
O2 0.0099 0.7194 0.0000   0.5158 -0.5017 0.0000
C3 0.0000 -0.7149 0.0000   -0.5056 0.5055 0.0000
C4 -1.4559 -1.1844 0.0000   -1.8670 -0.1921 0.0000
H5 1.2391 2.3491 0.0000   2.5373 -0.7847 0.0000
H6 1.9079 0.9434 0.8976   2.0161 0.6821 0.8976
H7 1.9079 0.9434 -0.8976   2.0161 0.6821 -0.8976
H8 0.5367 -1.1036 -0.8929   -0.4009 1.1598 -0.8929
H9 0.5367 -1.1036 0.8929   -0.4009 1.1598 0.8929
H10 -1.5049 -2.2848 0.0000   -2.6797 0.5513 0.0000
H11 -1.9825 -0.8114 0.8917   -1.9755 -0.8282 0.8917
H12 -1.9825 -0.8114 -0.8917   -1.9755 -0.8282 -0.8917
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.4266 2.3770 3.7040 1.0999 1.1101 1.1101 2.6430 2.6430 4.5355 4.0062 4.0062
O2 1.4266 1.4344 2.4028 2.0412 2.1114 2.1114 2.0972 2.0972 3.3646 2.6662 2.6662
C3 2.3770 1.4344 1.5297 3.3051 2.6825 2.6825 1.1119 1.1119 2.1747 2.1760 2.1760
C4 3.7040 2.4028 1.5297 4.4439 4.0802 4.0802 2.1850 2.1850 1.1015 1.1007 1.1007
H5 1.0999 2.0412 3.3051 4.4439 1.7969 1.7969 3.6348 3.6348 5.3854 4.6002 4.6002
H6 1.1101 2.1114 2.6825 4.0802 1.7969 1.7953 3.0457 2.4638 4.7827 4.2678 4.6278
H7 1.1101 2.1114 2.6825 4.0802 1.7969 1.7953 2.4638 3.0457 4.7827 4.6278 4.2678
H8 2.6430 2.0972 1.1119 2.1850 3.6348 3.0457 2.4638 1.7857 2.5220 3.1011 2.5361
H9 2.6430 2.0972 1.1119 2.1850 3.6348 2.4638 3.0457 1.7857 2.5220 2.5361 3.1011
H10 4.5355 3.3646 2.1747 1.1015 5.3854 4.7827 4.7827 2.5220 2.5220 1.7873 1.7873
H11 4.0062 2.6662 2.1760 1.1007 4.6002 4.2678 4.6278 3.1011 2.5361 1.7873 1.7835
H12 4.0062 2.6662 2.1760 1.1007 4.6002 4.6278 4.2678 2.5361 3.1011 1.7873 1.7835
Maximum atom distance is 5.3854Å 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 112.369 O2 C3 C4 108.270
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 107.078 O2 C1 H6 112.079
O2 C1 H7 112.079 O2 C3 H8 110.255
O2 C3 H9 110.255 C3 C4 H10 110.421
C3 C4 H11 110.567 C3 C4 H12 110.567
C4 C3 H8 110.616 C4 C3 H9 110.616
H5 C1 H6 108.798 H5 C1 H7 108.798
H6 C1 H7 107.924 H8 C3 H9 106.838
H10 C4 H11 108.499 H10 C4 H12 108.499
H11 C4 H12 108.213

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