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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3216 0.6560 0.0000   2.3969 -0.2740 0.0000
O2 -1.2723 -0.2859 0.0000   1.2097 0.4868 0.0000
C3 0.0000 0.3348 0.0000   0.0539 -0.3304 0.0000
C4 1.0694 -0.7496 0.0000   -1.1761 0.5678 0.0000
C5 2.4862 -0.1675 0.0000   -2.4808 -0.2346 0.0000
H6 -3.2599 0.0959 0.0000   3.2329 0.4297 0.0000
H7 -2.2892 1.3023 0.8924   2.4688 -0.9171 0.8924
H8 -2.2892 1.3023 -0.8924   2.4688 -0.9171 -0.8924
H9 0.1083 0.9839 0.8876   0.0514 -0.9885 0.8876
H10 0.1083 0.9839 -0.8876   0.0514 -0.9885 -0.8876
H11 0.9189 -1.3857 -0.8797   -1.1298 1.2198 -0.8797
H12 0.9189 -1.3857 0.8797   -1.1298 1.2198 0.8797
H13 2.6603 0.4554 0.8848   -2.5524 -0.8774 0.8848
H14 2.6603 0.4554 -0.8848   -2.5524 -0.8774 -0.8848
H15 3.2372 -0.9632 0.0000   -3.3500 0.4299 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4101 2.3438 3.6709 4.8779 1.0927 1.1023 1.1023 2.6077 2.6077 3.9298 3.9298 5.0639 5.0639 5.7899
O2 1.4101 1.4156 2.3872 3.7604 2.0240 2.0863 2.0863 2.0752 2.0752 2.6047 2.6047 4.0985 4.0985 4.5600
C3 2.3438 1.4156 1.5230 2.5365 3.2686 2.6406 2.6406 1.1050 1.1050 2.1397 2.1397 2.8062 2.8062 3.4877
C4 3.6709 2.3872 1.5230 1.5318 4.4111 4.0357 4.0357 2.1718 2.1718 1.0960 1.0960 2.1831 2.1831 2.1782
C5 4.8779 3.7604 2.5365 1.5318 5.7522 5.0755 5.0755 2.7871 2.7871 2.1713 2.1713 1.0960 1.0960 1.0941
H6 1.0927 2.0240 3.2686 4.4111 5.7522 1.7872 1.7872 3.5946 3.5946 4.5201 4.5201 5.9967 5.9967 6.5828
H7 1.1023 2.0863 2.6406 4.0357 5.0755 1.7872 1.7847 2.4185 3.0029 4.5450 4.1853 5.0214 5.3266 6.0390
H8 1.1023 2.0863 2.6406 4.0357 5.0755 1.7872 1.7847 3.0029 2.4185 4.1853 4.5450 5.3266 5.0214 6.0390
H9 2.6077 2.0752 1.1050 2.1718 2.7871 3.5946 2.4185 3.0029 1.7753 3.0652 2.5044 2.6061 3.1517 3.7906
H10 2.6077 2.0752 1.1050 2.1718 2.7871 3.5946 3.0029 2.4185 1.7753 2.5044 3.0652 3.1517 2.6061 3.7906
H11 3.9298 2.6047 2.1397 1.0960 2.1713 4.5201 4.5450 4.1853 3.0652 2.5044 1.7594 3.0880 2.5342 2.5153
H12 3.9298 2.6047 2.1397 1.0960 2.1713 4.5201 4.1853 4.5450 2.5044 3.0652 1.7594 2.5342 3.0880 2.5153
H13 5.0639 4.0985 2.8062 2.1831 1.0960 5.9967 5.0214 5.3266 2.6061 3.1517 3.0880 2.5342 1.7696 1.7687
H14 5.0639 4.0985 2.8062 2.1831 1.0960 5.9967 5.3266 5.0214 3.1517 2.6061 2.5342 3.0880 1.7696 1.7687
H15 5.7899 4.5600 3.4877 2.1782 1.0941 6.5828 6.0390 6.0390 3.7906 3.7906 2.5153 2.5153 1.7687 1.7687
Maximum atom distance is 6.5828Å 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 112.086 O2 C3 C4 108.598
C3 C4 C5 112.265
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.254 O2 C1 H7 111.696
O2 C1 H8 111.696 O2 C3 H9 110.223
O2 C3 H10 110.223 C3 C4 H11 108.468
C3 C4 H12 108.468 C4 C3 H9 110.453
C4 C3 H10 110.453 C4 C5 H13 111.279
C4 C5 H14 111.279 C4 C5 H15 111.004
C5 C4 H11 110.343 C5 C4 H12 110.343
H6 C1 H7 109.015 H6 C1 H8 109.015
H7 C1 H8 108.110 H9 C3 H10 106.891
H11 C4 H12 106.773 H13 C5 H14 107.667
H13 C5 H15 107.720 H14 C5 H15 107.720

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