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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

B97D3/daug-cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 1.3185 1.2523 0.0000
O2 0.0057 0.7197 0.0000
C3 0.0000 -0.7056 0.0000
C4 -1.4376 -1.1913 0.0000
H5 1.2269 2.3412 0.0000
H6 1.8820 0.9378 0.8940
H7 1.8820 0.9378 -0.8940
H8 0.5382 -1.0791 -0.8887
H9 0.5382 -1.0791 0.8887
H10 -1.4644 -2.2858 0.0000
H11 -1.9668 -0.8314 0.8874
H12 -1.9668 -0.8314 -0.8874
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.4167 2.3604 3.6833 1.0927 1.1026 1.1026 2.6142 2.6142 4.5013 3.9902 3.9902
O2 1.4167 1.4253 2.3947 2.0300 2.0898 2.0898 2.0758 2.0758 3.3457 2.6615 2.6615
C3 2.3604 1.4253 1.5174 3.2845 2.6536 2.6536 1.1040 1.1040 2.1544 2.1614 2.1614
C4 3.6833 2.3947 1.5174 4.4247 4.0437 4.0437 2.1694 2.1694 1.0948 1.0941 1.0941
H5 1.0927 2.0300 3.2845 4.4247 1.7882 1.7882 3.6003 3.6003 5.3527 4.5883 4.5883
H6 1.1026 2.0898 2.6536 4.0437 1.7882 1.7879 3.0085 2.4235 4.7316 4.2359 4.5952
H7 1.1026 2.0898 2.6536 4.0437 1.7882 1.7879 2.4235 3.0085 4.7316 4.5952 4.2359
H8 2.6142 2.0758 1.1040 2.1694 3.6003 3.0085 2.4235 1.7773 2.5012 3.0807 2.5172
H9 2.6142 2.0758 1.1040 2.1694 3.6003 2.4235 3.0085 1.7773 2.5012 2.5172 3.0807
H10 4.5013 3.3457 2.1544 1.0948 5.3527 4.7316 4.7316 2.5012 2.5012 1.7763 1.7763
H11 3.9902 2.6615 2.1614 1.0941 4.5883 4.2359 4.5952 3.0807 2.5172 1.7763 1.7749
H12 3.9902 2.6615 2.1614 1.0941 4.5883 4.5952 4.2359 2.5172 3.0807 1.7763 1.7749
Maximum atom distance is 5.3527Å 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 112.310 O2 C3 C4 108.895
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 107.278 O2 C1 H6 111.491
O2 C1 H7 111.491 O2 C3 H8 109.656
O2 C3 H9 109.656 C3 C4 H10 110.069
C3 C4 H11 110.666 C3 C4 H12 110.666
C4 C3 H8 110.706 C4 C3 H9 110.706
H5 C1 H6 109.091 H5 C1 H7 109.091
H6 C1 H7 108.350 H8 C3 H9 107.203
H10 C4 H11 108.483 H10 C4 H12 108.483
H11 C4 H12 108.405

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