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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

mPW1PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3072 1.2357 0.0000   1.7980 0.0555 0.0000
O2 0.0108 0.7091 0.0000   0.5104 -0.4924 0.0000
C3 0.0000 -0.6967 0.0000   -0.4940 0.4913 0.0000
C4 -1.4307 -1.1739 0.0000   -1.8412 -0.1866 0.0000
H5 1.2237 2.3208 0.0000   2.5084 -0.7690 0.0000
H6 1.8712 0.9249 0.8887   1.9753 0.6745 0.8887
H7 1.8712 0.9249 -0.8887   1.9753 0.6745 -0.8887
H8 0.5333 -1.0758 -0.8834   -0.3867 1.1368 -0.8834
H9 0.5333 -1.0758 0.8834   -0.3867 1.1368 0.8834
H10 -1.4685 -2.2632 0.0000   -2.6402 0.5548 0.0000
H11 -1.9551 -0.8099 0.8829   -1.9529 -0.8151 0.8829
H12 -1.9551 -0.8099 -0.8829   -1.9529 -0.8151 -0.8829
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.3993 2.3330 3.6472 1.0883 1.0975 1.0975 2.5928 2.5928 4.4662 3.9505 3.9505
O2 1.3993 1.4059 2.3714 2.0171 2.0730 2.0730 2.0590 2.0590 3.3201 2.6366 2.6366
C3 2.3330 1.4059 1.5081 3.2562 2.6307 2.6307 1.0993 1.0993 2.1472 2.1482 2.1482
C4 3.6472 2.3714 1.5081 4.3884 4.0121 4.0121 2.1557 2.1557 1.0900 1.0895 1.0895
H5 1.0883 2.0171 3.2562 4.3884 1.7770 1.7770 3.5769 3.5769 5.3161 4.5481 4.5481
H6 1.0975 2.0730 2.6307 4.0121 1.7770 1.7773 2.9888 2.4068 4.7018 4.2012 4.5594
H7 1.0975 2.0730 2.6307 4.0121 1.7770 1.7773 2.4068 2.9888 4.7018 4.5594 4.2012
H8 2.5928 2.0590 1.0993 2.1557 3.5769 2.9888 2.4068 1.7667 2.4895 3.0631 2.5026
H9 2.5928 2.0590 1.0993 2.1557 3.5769 2.4068 2.9888 1.7667 2.4895 2.5026 3.0631
H10 4.4662 3.3201 2.1472 1.0900 5.3161 4.7018 4.7018 2.4895 2.4895 1.7688 1.7688
H11 3.9505 2.6366 2.1482 1.0895 4.5481 4.2012 4.5594 3.0631 2.5026 1.7688 1.7657
H12 3.9505 2.6366 2.1482 1.0895 4.5481 4.5594 4.2012 2.5026 3.0631 1.7688 1.7657
Maximum atom distance is 5.3161Å 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 112.547 O2 C3 C4 108.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 107.704 O2 C1 H6 111.686
O2 C1 H7 111.686 O2 C3 H8 109.947
O2 C3 H9 109.947 C3 C4 H10 110.433
C3 C4 H11 110.544 C3 C4 H12 110.544
C4 C3 H8 110.554 C4 C3 H9 110.554
H5 C1 H6 108.776 H5 C1 H7 108.776
H6 C1 H7 108.141 H8 C3 H9 106.940
H10 C4 H11 108.492 H10 C4 H12 108.492
H11 C4 H12 108.262

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