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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3501 0.6421 0.0000   -2.4243 0.2407 0.0000
O2 -1.2798 -0.2936 0.0000   -1.2128 -0.5031 0.0000
C3 0.0000 0.3403 0.0000   -0.0568 0.3355 0.0000
C4 1.0843 -0.7442 0.0000   1.1933 -0.5527 0.0000
C5 2.5097 -0.1565 0.0000   2.5006 0.2647 0.0000
H6 -3.2867 0.0653 0.0000   -3.2514 -0.4843 0.0000
H7 -2.3313 1.2952 0.8973   -2.5148 0.8879 0.8973
H8 -2.3313 1.2952 -0.8973   -2.5148 0.8879 -0.8973
H9 0.1061 0.9959 0.8927   -0.0617 0.9997 0.8927
H10 0.1061 0.9959 -0.8927   -0.0617 0.9997 -0.8927
H11 0.9357 -1.3870 -0.8840   1.1541 -1.2113 -0.8840
H12 0.9357 -1.3870 0.8840   1.1541 -1.2113 0.8840
H13 2.6872 0.4705 0.8894   2.5710 0.9125 0.8894
H14 2.6872 0.4705 -0.8894   2.5710 0.9125 -0.8894
H15 3.2661 -0.9560 0.0000   3.3799 -0.3974 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4216 2.3694 3.7036 4.9249 1.0999 1.1100 1.1100 2.6372 2.6372 3.9616 3.9616 5.1181 5.1181 5.8391
O2 1.4216 1.4281 2.4066 3.7919 2.0387 2.1060 2.1060 2.0929 2.0929 2.6239 2.6239 4.1366 4.1366 4.5939
C3 2.3694 1.4281 1.5335 2.5584 3.2981 2.6744 2.6744 1.1127 1.1127 2.1541 2.1541 2.8336 2.8336 3.5139
C4 3.7036 2.4066 1.5335 1.5418 4.4453 4.0781 4.0781 2.1867 2.1867 1.1030 1.1030 2.1990 2.1990 2.1920
C5 4.9249 3.7919 2.5584 1.5418 5.8006 5.1330 5.1330 2.8111 2.8111 2.1847 2.1847 1.1025 1.1025 1.1007
H6 1.0999 2.0387 3.2981 4.4453 5.8006 1.7974 1.7974 3.6295 3.6295 4.5518 4.5518 6.0533 6.0533 6.6319
H7 1.1100 2.1060 2.6744 4.0781 5.1330 1.7974 1.7947 2.4557 3.0388 4.5870 4.2270 5.0858 5.3906 6.0995
H8 1.1100 2.1060 2.6744 4.0781 5.1330 1.7974 1.7947 3.0388 2.4557 4.2270 4.5870 5.3906 5.0858 6.0995
H9 2.6372 2.0929 1.1127 2.1867 2.8111 3.6295 2.4557 3.0388 1.7854 3.0859 2.5232 2.6341 3.1803 3.8201
H10 2.6372 2.0929 1.1127 2.1867 2.8111 3.6295 3.0388 2.4557 1.7854 2.5232 3.0859 3.1803 2.6341 3.8201
H11 3.9616 2.6239 2.1541 1.1030 2.1847 4.5518 4.5870 4.2270 3.0859 2.5232 1.7680 3.1085 2.5530 2.5294
H12 3.9616 2.6239 2.1541 1.1030 2.1847 4.5518 4.2270 4.5870 2.5232 3.0859 1.7680 2.5530 3.1085 2.5294
H13 5.1181 4.1366 2.8336 2.1990 1.1025 6.0533 5.0858 5.3906 2.6341 3.1803 3.1085 2.5530 1.7788 1.7779
H14 5.1181 4.1366 2.8336 2.1990 1.1025 6.0533 5.3906 5.0858 3.1803 2.6341 2.5530 3.1085 1.7788 1.7779
H15 5.8391 4.5939 3.5139 2.1920 1.1007 6.6319 6.0995 6.0995 3.8201 3.8201 2.5294 2.5294 1.7779 1.7779
Maximum atom distance is 6.6319Å 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 112.491 O2 C3 C4 108.649
C3 C4 C5 112.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.214 O2 C1 H7 111.997
O2 C1 H8 111.997 O2 C3 H9 110.301
O2 C3 H10 110.301 C3 C4 H11 108.470
C3 C4 H12 108.470 C4 C3 H9 110.446
C4 C3 H10 110.446 C4 C5 H13 111.445
C4 C5 H14 111.445 C4 C5 H15 111.005
C5 C4 H11 110.286 C5 C4 H12 110.286
H6 C1 H7 108.840 H6 C1 H8 108.840
H7 C1 H8 107.877 H9 C3 H10 106.696
H11 C4 H12 106.529 H13 C5 H14 107.544
H13 C5 H15 107.604 H14 C5 H15 107.604

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