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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3335 1.3098 0.0000   -1.8692 0.0069 0.0000
O2 0.0000 0.7202 0.0000   -0.5066 -0.5120 0.0000
C3 0.0092 -0.7464 0.0000   0.5185 0.5371 0.0000
C4 -1.4505 -1.2210 0.0000   1.8898 -0.1522 0.0000
H5 1.1936 2.3944 0.0000   -2.5326 -0.8625 0.0000
H6 1.9024 1.0147 0.8981   -2.0660 0.6168 0.8981
H7 1.9024 1.0147 -0.8981   -2.0660 0.6168 -0.8981
H8 0.5450 -1.1126 -0.8946   0.3952 1.1742 -0.8946
H9 0.5450 -1.1126 0.8946   0.3952 1.1742 0.8946
H10 -1.4963 -2.3186 0.0000   2.6944 0.5957 0.0000
H11 -1.9728 -0.8480 0.8888   1.9988 -0.7848 0.8888
H12 -1.9728 -0.8480 -0.8888   1.9988 -0.7848 -0.8888
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.4580 2.4458 3.7624 1.0936 1.1034 1.1034 2.7000 2.7000 4.6014 4.0469 4.0469
O2 1.4580 1.4667 2.4233 2.0561 2.1243 2.1243 2.1110 2.1110 3.3872 2.6723 2.6723
C3 2.4458 1.4667 1.5349 3.3567 2.7372 2.7372 1.1052 1.1052 2.1767 2.1745 2.1745
C4 3.7624 2.4233 1.5349 4.4791 4.1288 4.1288 2.1895 2.1895 1.0985 1.0963 1.0963
H5 1.0936 2.0561 3.3567 4.4791 1.7924 1.7924 3.6770 3.6770 5.4265 4.6183 4.6183
H6 1.1034 2.1243 2.7372 4.1288 1.7924 1.7963 3.0954 2.5235 4.8444 4.2996 4.6562
H7 1.1034 2.1243 2.7372 4.1288 1.7924 1.7963 2.5235 3.0954 4.8444 4.6562 4.2996
H8 2.7000 2.1110 1.1052 2.1895 3.6770 3.0954 2.5235 1.7891 2.5340 3.0967 2.5316
H9 2.7000 2.1110 1.1052 2.1895 3.6770 2.5235 3.0954 1.7891 2.5340 2.5316 3.0967
H10 4.6014 3.3872 2.1767 1.0985 5.4265 4.8444 4.8444 2.5340 2.5340 1.7831 1.7831
H11 4.0469 2.6723 2.1745 1.0963 4.6183 4.2996 4.6562 3.0967 2.5316 1.7831 1.7775
H12 4.0469 2.6723 2.1745 1.0963 4.6183 4.6562 4.2996 2.5316 3.0967 1.7831 1.7775
Maximum atom distance is 5.4265Å 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 113.492 O2 C3 C4 107.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 106.500 O2 C1 H6 111.310
O2 C1 H7 111.310 O2 C3 H8 109.534
O2 C3 H9 109.534 C3 C4 H10 110.401
C3 C4 H11 110.359 C3 C4 H12 110.359
C4 C3 H8 111.013 C4 C3 H9 111.013
H5 C1 H6 109.345 H5 C1 H7 109.345
H6 C1 H7 108.978 H8 C3 H9 108.084
H10 C4 H11 108.669 H10 C4 H12 108.669
H11 C4 H12 108.326

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