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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

wB97X-D/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3098 0.6639 0.0000   -2.3912 0.2408 0.0000
O2 -1.2694 -0.2742 0.0000   -1.2000 -0.4964 0.0000
C3 0.0000 0.3303 0.0000   -0.0590 0.3250 0.0000
C4 1.0627 -0.7551 0.0000   1.1805 -0.5532 0.0000
C5 2.4765 -0.1772 0.0000   2.4684 0.2678 0.0000
H6 -3.2510 0.1093 0.0000   -3.2182 -0.4729 0.0000
H7 -2.2770 1.3102 0.8922   -2.4743 0.8826 0.8922
H8 -2.2770 1.3102 -0.8922   -2.4743 0.8826 -0.8922
H9 0.1164 0.9782 0.8875   -0.0602 0.9833 0.8875
H10 0.1164 0.9782 -0.8875   -0.0602 0.9833 -0.8875
H11 0.9105 -1.3901 -0.8800   1.1440 -1.2052 -0.8800
H12 0.9105 -1.3901 0.8800   1.1440 -1.2052 0.8800
H13 2.6516 0.4450 0.8852   2.5295 0.9112 0.8852
H14 2.6516 0.4450 -0.8852   2.5295 0.9112 -0.8852
H15 3.2264 -0.9738 0.0000   3.3484 -0.3821 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4008 2.3337 3.6589 4.8596 1.0924 1.1022 1.1022 2.6024 2.6024 3.9196 3.9196 5.0444 5.0444 5.7733
O2 1.4008 1.4060 2.3812 3.7472 2.0183 2.0788 2.0788 2.0679 2.0679 2.6022 2.6022 4.0835 4.0835 4.5499
C3 2.3337 1.4060 1.5191 2.5280 3.2585 2.6345 2.6345 1.1049 1.1049 2.1362 2.1362 2.7978 2.7978 3.4800
C4 3.6589 2.3812 1.5191 1.5273 4.3994 4.0268 4.0268 2.1651 2.1651 1.0958 1.0958 2.1791 2.1791 2.1747
C5 4.8596 3.7472 2.5280 1.5273 5.7346 5.0600 5.0600 2.7736 2.7736 2.1675 2.1675 1.0961 1.0961 1.0940
H6 1.0924 2.0183 3.2585 4.3994 5.7346 1.7852 1.7852 3.5891 3.5891 4.5100 4.5100 5.9780 5.9780 6.5673
H7 1.1022 2.0788 2.6345 4.0268 5.0600 1.7852 1.7844 2.4162 3.0009 4.5379 4.1775 5.0039 5.3102 6.0249
H8 1.1022 2.0788 2.6345 4.0268 5.0600 1.7852 1.7844 3.0009 2.4162 4.1775 4.5379 5.3102 5.0039 6.0249
H9 2.6024 2.0679 1.1049 2.1651 2.7736 3.5891 2.4162 3.0009 1.7749 3.0600 2.4979 2.5907 3.1391 3.7776
H10 2.6024 2.0679 1.1049 2.1651 2.7736 3.5891 3.0009 2.4162 1.7749 2.4979 3.0600 3.1391 2.5907 3.7776
H11 3.9196 2.6022 2.1362 1.0958 2.1675 4.5100 4.5379 4.1775 3.0600 2.4979 1.7599 3.0846 2.5296 2.5122
H12 3.9196 2.6022 2.1362 1.0958 2.1675 4.5100 4.1775 4.5379 2.4979 3.0600 1.7599 2.5296 3.0846 2.5122
H13 5.0444 4.0835 2.7978 2.1791 1.0961 5.9780 5.0039 5.3102 2.5907 3.1391 3.0846 2.5296 1.7705 1.7683
H14 5.0444 4.0835 2.7978 2.1791 1.0961 5.9780 5.3102 5.0039 3.1391 2.5907 2.5296 3.0846 1.7705 1.7683
H15 5.7733 4.5499 3.4800 2.1747 1.0940 6.5673 6.0249 6.0249 3.7776 3.7776 2.5122 2.5122 1.7683 1.7683
Maximum atom distance is 6.5673Å 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 112.497 O2 C3 C4 108.930
C3 C4 C5 112.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.453 O2 C1 H7 111.751
O2 C1 H8 111.751 O2 C3 H9 110.315
O2 C3 H10 110.315 C3 C4 H11 108.474
C3 C4 H12 108.474 C4 C3 H9 110.200
C4 C3 H10 110.200 C4 C5 H13 111.261
C4 C5 H14 111.261 C4 C5 H15 111.040
C5 C4 H11 110.358 C5 C4 H12 110.358
H6 C1 H7 108.865 H6 C1 H8 108.865
H7 C1 H8 108.089 H9 C3 H10 106.869
H11 C4 H12 106.842 H13 C5 H14 107.732
H13 C5 H15 107.687 H14 C5 H15 107.687

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