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Geometry for C4H10O (Methyl propyl ether) 1A' C2

1910171554
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3180 0.6477 0.0000   -2.3944 0.2444 0.0000
O2 -1.2702 -0.2880 0.0000   -1.2028 -0.4996 0.0000
C3 0.0000 0.3258 0.0000   -0.0554 0.3211 0.0000
C4 1.0723 -0.7436 0.0000   1.1831 -0.5506 0.0000
C5 2.4770 -0.1545 0.0000   2.4673 0.2687 0.0000
H6 -3.2590 0.0880 0.0000   -3.2266 -0.4670 0.0000
H7 -2.2843 1.2926 0.8952   -2.4707 0.8857 0.8952
H8 -2.2843 1.2926 -0.8952   -2.4707 0.8857 -0.8952
H9 0.1042 0.9754 0.8899   -0.0631 0.9790 0.8899
H10 0.1042 0.9754 -0.8899   -0.0631 0.9790 -0.8899
H11 0.9283 -1.3834 -0.8812   1.1498 -1.2055 -0.8812
H12 0.9283 -1.3834 0.8812   1.1498 -1.2055 0.8812
H13 2.6505 0.4703 0.8868   2.5321 0.9138 0.8868
H14 2.6505 0.4703 -0.8868   2.5321 0.9138 -0.8868
H15 3.2352 -0.9467 0.0000   3.3490 -0.3832 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4048 2.3403 3.6647 4.8617 1.0949 1.1038 1.1038 2.6012 2.6012 3.9294 3.9294 5.0502 5.0502 5.7775
O2 1.4048 1.4107 2.3865 3.7496 2.0240 2.0804 2.0804 2.0681 2.0681 2.6096 2.6096 4.0907 4.0907 4.5533
C3 2.3403 1.4107 1.5144 2.5232 3.2677 2.6371 2.6371 1.1067 1.1067 2.1353 2.1353 2.7987 2.7987 3.4764
C4 3.6647 2.3865 1.5144 1.5232 4.4105 4.0267 4.0267 2.1643 2.1643 1.0985 1.0985 2.1796 2.1796 2.1724
C5 4.8617 3.7496 2.5232 1.5232 5.7412 5.0563 5.0563 2.7747 2.7747 2.1646 2.1646 1.0985 1.0985 1.0966
H6 1.0949 2.0240 3.2677 4.4105 5.7412 1.7895 1.7895 3.5903 3.5903 4.5250 4.5250 5.9879 5.9879 6.5761
H7 1.1038 2.0804 2.6371 4.0267 5.0563 1.7895 1.7904 2.4095 2.9987 4.5428 4.1811 5.0029 5.3108 6.0234
H8 1.1038 2.0804 2.6371 4.0267 5.0563 1.7895 1.7904 2.9987 2.4095 4.1811 4.5428 5.3108 5.0029 6.0234
H9 2.6012 2.0681 1.1067 2.1643 2.7747 3.5903 2.4095 2.9987 1.7798 3.0627 2.4986 2.5960 3.1457 3.7801
H10 2.6012 2.0681 1.1067 2.1643 2.7747 3.5903 2.9987 2.4095 1.7798 2.4986 3.0627 3.1457 2.5960 3.7801
H11 3.9294 2.6096 2.1353 1.0985 2.1646 4.5250 4.5428 4.1811 3.0627 2.4986 1.7624 3.0867 2.5302 2.5078
H12 3.9294 2.6096 2.1353 1.0985 2.1646 4.5250 4.1811 4.5428 2.4986 3.0627 1.7624 2.5302 3.0867 2.5078
H13 5.0502 4.0907 2.7987 2.1796 1.0985 5.9879 5.0029 5.3108 2.5960 3.1457 3.0867 2.5302 1.7735 1.7709
H14 5.0502 4.0907 2.7987 2.1796 1.0985 5.9879 5.3108 5.0029 3.1457 2.5960 2.5302 3.0867 1.7735 1.7709
H15 5.7775 4.5533 3.4764 2.1724 1.0966 6.5761 6.0234 6.0234 3.7801 3.7801 2.5078 2.5078 1.7709 1.7709
Maximum atom distance is 6.5761Å between atoms H6 and H15.
picture of Methyl propyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 C3 112.445 O2 C3 C4 109.289
C3 C4 C5 112.325
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.494 O2 C1 H7 111.493
O2 C1 H8 111.493 O2 C3 H9 109.887
O2 C3 H10 109.887 C3 C4 H11 108.567
C3 C4 H12 108.567 C4 C3 H9 110.355
C4 C3 H10 110.355 C4 C5 H13 111.444
C4 C5 H14 111.444 C4 C5 H15 110.986
C5 C4 H11 110.255 C5 C4 H12 110.255
H6 C1 H7 108.957 H6 C1 H8 108.957
H7 C1 H8 108.390 H9 C3 H10 107.045
H11 C4 H12 106.687 H13 C5 H14 107.654
H13 C5 H15 107.559 H14 C5 H15 107.559

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