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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

B3LYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3398 0.6262 0.0000   -2.4105 0.2369 0.0000
O2 -1.2686 -0.2923 0.0000   -1.2041 -0.4949 0.0000
C3 0.0000 0.3377 0.0000   -0.0550 0.3332 0.0000
C4 1.0802 -0.7335 0.0000   1.1852 -0.5479 0.0000
C5 2.4938 -0.1461 0.0000   2.4843 0.2619 0.0000
H6 -3.2645 0.0477 0.0000   -3.2287 -0.4844 0.0000
H7 -2.3234 1.2704 0.8919   -2.4992 0.8753 0.8919
H8 -2.3234 1.2704 -0.8919   -2.4992 0.8753 -0.8919
H9 0.1025 0.9848 0.8874   -0.0592 0.9883 0.8874
H10 0.1025 0.9848 -0.8874   -0.0592 0.9883 -0.8874
H11 0.9330 -1.3704 -0.8778   1.1436 -1.2002 -0.8778
H12 0.9330 -1.3704 0.8778   1.1436 -1.2002 0.8778
H13 2.6683 0.4760 0.8834   2.5553 0.9041 0.8834
H14 2.6683 0.4760 -0.8834   2.5553 0.9041 -0.8834
H15 3.2474 -0.9372 0.0000   3.3566 -0.3960 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4111 2.3575 3.6804 4.8949 1.0907 1.1004 1.1004 2.6231 2.6231 3.9330 3.9330 5.0877 5.0877 5.8018
O2 1.4111 1.4164 2.3899 3.7652 2.0247 2.0857 2.0857 2.0732 2.0732 2.6038 2.6038 4.1073 4.1073 4.5618
C3 2.3575 1.4164 1.5213 2.5403 3.2774 2.6578 2.6578 1.1030 1.1030 2.1351 2.1351 2.8142 2.8142 3.4887
C4 3.6804 2.3899 1.5213 1.5308 4.4144 4.0492 4.0492 2.1670 2.1670 1.0945 1.0945 2.1830 2.1830 2.1767
C5 4.8949 3.7652 2.5403 1.5308 5.7616 5.0997 5.0997 2.7901 2.7901 2.1693 2.1693 1.0945 1.0945 1.0926
H6 1.0907 2.0247 3.2774 4.4144 5.7616 1.7822 1.7822 3.6059 3.6059 4.5167 4.5167 6.0135 6.0135 6.5860
H7 1.1004 2.0857 2.6578 4.0492 5.0997 1.7822 1.7838 2.4427 3.0220 4.5508 4.1927 5.0546 5.3573 6.0583
H8 1.1004 2.0857 2.6578 4.0492 5.0997 1.7822 1.7838 3.0220 2.4427 4.1927 4.5508 5.3573 5.0546 6.0583
H9 2.6231 2.0732 1.1030 2.1670 2.7901 3.6059 2.4427 3.0220 1.7748 3.0582 2.4974 2.6158 3.1588 3.7910
H10 2.6231 2.0732 1.1030 2.1670 2.7901 3.6059 3.0220 2.4427 1.7748 2.4974 3.0582 3.1588 2.6158 3.7910
H11 3.9330 2.6038 2.1351 1.0945 2.1693 4.5167 4.5508 4.1927 3.0582 2.4974 1.7557 3.0859 2.5339 2.5129
H12 3.9330 2.6038 2.1351 1.0945 2.1693 4.5167 4.1927 4.5508 2.4974 3.0582 1.7557 2.5339 3.0859 2.5129
H13 5.0877 4.1073 2.8142 2.1830 1.0945 6.0135 5.0546 5.3573 2.6158 3.1588 3.0859 2.5339 1.7668 1.7643
H14 5.0877 4.1073 2.8142 2.1830 1.0945 6.0135 5.3573 5.0546 3.1588 2.6158 2.5339 3.0859 1.7668 1.7643
H15 5.8018 4.5618 3.4887 2.1767 1.0926 6.5860 6.0583 6.0583 3.7910 3.7910 2.5129 2.5129 1.7643 1.7643
Maximum atom distance is 6.5860Å 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 112.984 O2 C3 C4 108.832
C3 C4 C5 112.674
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.363 O2 C1 H7 111.701
O2 C1 H8 111.701 O2 C3 H9 110.129
O2 C3 H10 110.129 C3 C4 H11 108.314
C3 C4 H12 108.314 C4 C3 H9 110.311
C4 C3 H10 110.311 C4 C5 H13 111.432
C4 C5 H14 111.432 C4 C5 H15 111.042
C5 C4 H11 110.337 C5 C4 H12 110.337
H6 C1 H7 108.855 H6 C1 H8 108.855
H7 C1 H8 108.296 H9 C3 H10 107.122
H11 C4 H12 106.653 H13 C5 H14 107.639
H13 C5 H15 107.550 H14 C5 H15 107.550

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