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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

B97D3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3383 0.6350 0.0000   -2.4100 0.2507 0.0000
O2 -1.2774 -0.3056 0.0000   -1.2116 -0.5071 0.0000
C3 0.0000 0.3243 0.0000   -0.0522 0.3200 0.0000
C4 1.0868 -0.7403 0.0000   1.1918 -0.5558 0.0000
C5 2.4912 -0.1292 0.0000   2.4795 0.2732 0.0000
H6 -3.2744 0.0688 0.0000   -3.2428 -0.4587 0.0000
H7 -2.3099 1.2812 0.8948   -2.4859 0.8930 0.8948
H8 -2.3099 1.2812 -0.8948   -2.4859 0.8930 -0.8948
H9 0.1027 0.9741 0.8899   -0.0553 0.9780 0.8899
H10 0.1027 0.9741 -0.8899   -0.0553 0.9780 -0.8899
H11 0.9514 -1.3797 -0.8813   1.1609 -1.2087 -0.8813
H12 0.9514 -1.3797 0.8813   1.1609 -1.2087 0.8813
H13 2.6537 0.4977 0.8858   2.5391 0.9180 0.8858
H14 2.6537 0.4977 -0.8858   2.5391 0.9180 -0.8858
H15 3.2597 -0.9099 0.0000   3.3636 -0.3738 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4179 2.3589 3.6910 4.8896 1.0940 1.1041 1.1041 2.6203 2.6203 3.9570 3.9570 5.0719 5.0719 5.8073
O2 1.4179 1.4242 2.4039 3.7727 2.0318 2.0939 2.0939 2.0819 2.0819 2.6264 2.6264 4.1089 4.1089 4.5772
C3 2.3589 1.4242 1.5213 2.5321 3.2844 2.6556 2.6556 1.1067 1.1067 2.1413 2.1413 2.8030 2.8030 3.4855
C4 3.6910 2.4039 1.5213 1.5316 4.4357 4.0527 4.0527 2.1678 2.1678 1.0973 1.0973 2.1845 2.1845 2.1795
C5 4.8896 3.7727 2.5321 1.5316 5.7690 5.0833 5.0833 2.7774 2.7774 2.1706 2.1706 1.0973 1.0973 1.0955
H6 1.0940 2.0318 3.2844 4.4357 5.7690 1.7891 1.7891 3.6078 3.6078 4.5533 4.5533 6.0092 6.0092 6.6070
H7 1.1041 2.0939 2.6556 4.0527 5.0833 1.7891 1.7896 2.4321 3.0167 4.5685 4.2091 5.0250 5.3312 6.0516
H8 1.1041 2.0939 2.6556 4.0527 5.0833 1.7891 1.7896 3.0167 2.4321 4.2091 4.5685 5.3312 5.0250 6.0516
H9 2.6203 2.0819 1.1067 2.1678 2.7774 3.6078 2.4321 3.0167 1.7798 3.0656 2.5021 2.5951 3.1444 3.7826
H10 2.6203 2.0819 1.1067 2.1678 2.7774 3.6078 3.0167 2.4321 1.7798 2.5021 3.0656 3.1444 2.5951 3.7826
H11 3.9570 2.6264 2.1413 1.0973 2.1706 4.5533 4.5685 4.2091 3.0656 2.5021 1.7627 3.0895 2.5343 2.5151
H12 3.9570 2.6264 2.1413 1.0973 2.1706 4.5533 4.2091 4.5685 2.5021 3.0656 1.7627 2.5343 3.0895 2.5151
H13 5.0719 4.1089 2.8030 2.1845 1.0973 6.0092 5.0250 5.3312 2.5951 3.1444 3.0895 2.5343 1.7716 1.7701
H14 5.0719 4.1089 2.8030 2.1845 1.0973 6.0092 5.3312 5.0250 3.1444 2.5951 2.5343 3.0895 1.7716 1.7701
H15 5.8073 4.5772 3.4855 2.1795 1.0955 6.6070 6.0516 6.0516 3.7826 3.7826 2.5151 2.5151 1.7701 1.7701
Maximum atom distance is 6.6070Å 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 112.194 O2 C3 C4 109.348
C3 C4 C5 112.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.270 O2 C1 H7 111.652
O2 C1 H8 111.652 O2 C3 H9 110.056
O2 C3 H10 110.056 C3 C4 H11 108.638
C3 C4 H12 108.638 C4 C3 H9 110.155
C4 C3 H10 110.155 C4 C5 H13 111.329
C4 C5 H14 111.329 C4 C5 H15 111.032
C5 C4 H11 110.226 C5 C4 H12 110.226
H6 C1 H7 108.963 H6 C1 H8 108.963
H7 C1 H8 108.279 H9 C3 H10 107.048
H11 C4 H12 106.874 H13 C5 H14 107.663
H13 C5 H15 107.654 H14 C5 H15 107.654

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