return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

QCISD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3104 0.6827 0.0000   -2.3965 0.2462 0.0000
O2 -1.2763 -0.2768 0.0000   -1.2037 -0.5069 0.0000
C3 0.0000 0.3328 0.0000   -0.0612 0.3271 0.0000
C4 1.0608 -0.7623 0.0000   1.1830 -0.5542 0.0000
C5 2.4843 -0.1916 0.0000   2.4772 0.2686 0.0000
H6 -3.2689 0.1383 0.0000   -3.2386 -0.4653 0.0000
H7 -2.2677 1.3346 0.8992   -2.4745 0.8947 0.8992
H8 -2.2677 1.3346 -0.8992   -2.4745 0.8947 -0.8992
H9 0.1200 0.9852 0.8954   -0.0632 0.9904 0.8954
H10 0.1200 0.9852 -0.8954   -0.0632 0.9904 -0.8954
H11 0.9010 -1.4022 -0.8881   1.1435 -1.2126 -0.8881
H12 0.9010 -1.4022 0.8881   1.1435 -1.2126 0.8881
H13 2.6635 0.4358 0.8935   2.5379 0.9182 0.8935
H14 2.6635 0.4358 -0.8935   2.5379 0.9182 -0.8935
H15 3.2373 -0.9993 0.0000   3.3659 -0.3869 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4107 2.3367 3.6679 4.8738 1.1023 1.1115 1.1115 2.6077 2.6077 3.9305 3.9305 5.0595 5.0595 5.7971
O2 1.4107 1.4145 2.3871 3.7617 2.0353 2.0948 2.0948 2.0843 2.0843 2.6069 2.6069 4.1023 4.1023 4.5711
C3 2.3367 1.4145 1.5247 2.5391 3.2747 2.6372 2.6372 1.1143 1.1143 2.1472 2.1472 2.8113 2.8113 3.5007
C4 3.6679 2.3871 1.5247 1.5337 4.4224 4.0355 4.0355 2.1773 2.1773 1.1062 1.1062 2.1914 2.1914 2.1894
C5 4.8738 3.7617 2.5391 1.5337 5.7627 5.0715 5.0715 2.7886 2.7886 2.1821 2.1821 1.1064 1.1064 1.1043
H6 1.1023 2.0353 3.2747 4.4224 5.7627 1.8006 1.8006 3.6061 3.6061 4.5332 4.5332 6.0067 6.0067 6.6049
H7 1.1115 2.0948 2.6372 4.0355 5.0715 1.8006 1.7985 2.4132 3.0073 4.5525 4.1870 5.0124 5.3234 6.0466
H8 1.1115 2.0948 2.6372 4.0355 5.0715 1.8006 1.7985 3.0073 2.4132 4.1870 4.5525 5.3234 5.0124 6.0466
H9 2.6077 2.0843 1.1143 2.1773 2.7886 3.6061 2.4132 3.0073 1.7907 3.0806 2.5119 2.6021 3.1577 3.8023
H10 2.6077 2.0843 1.1143 2.1773 2.7886 3.6061 3.0073 2.4132 1.7907 2.5119 3.0806 3.1577 2.6021 3.8023
H11 3.9305 2.6069 2.1472 1.1062 2.1821 4.5332 4.5525 4.1870 3.0806 2.5119 1.7761 3.1079 2.5465 2.5317
H12 3.9305 2.6069 2.1472 1.1062 2.1821 4.5332 4.1870 4.5525 2.5119 3.0806 1.7761 2.5465 3.1079 2.5317
H13 5.0595 4.1023 2.8113 2.1914 1.1064 6.0067 5.0124 5.3234 2.6021 3.1577 3.1079 2.5465 1.7871 1.7853
H14 5.0595 4.1023 2.8113 2.1914 1.1064 6.0067 5.3234 5.0124 3.1577 2.6021 2.5465 3.1079 1.7871 1.7853
H15 5.7971 4.5711 3.5007 2.1894 1.1043 6.6049 6.0466 6.0466 3.8023 3.8023 2.5317 2.5317 1.7853 1.7853
Maximum atom distance is 6.6049Å 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 111.610 O2 C3 C4 108.560
C3 C4 C5 112.241
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.543 O2 C1 H7 111.764
O2 C1 H8 111.764 O2 C3 H9 110.459
O2 C3 H10 110.459 C3 C4 H11 108.356
C3 C4 H12 108.356 C4 C3 H9 110.216
C4 C3 H10 110.216 C4 C5 H13 111.182
C4 C5 H14 111.182 C4 C5 H15 111.143
C5 C4 H11 110.452 C5 C4 H12 110.452
H6 C1 H7 108.848 H6 C1 H8 108.848
H7 C1 H8 108.006 H9 C3 H10 106.932
H11 C4 H12 106.798 H13 C5 H14 107.727
H13 C5 H15 107.719 H14 C5 H15 107.719

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