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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**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3595 0.6292 0.0000   -2.4300 0.2416 0.0000
O2 -1.2800 -0.3037 0.0000   -1.2146 -0.5056 0.0000
C3 0.0000 0.3422 0.0000   -0.0550 0.3377 0.0000
C4 1.0908 -0.7363 0.0000   1.1950 -0.5513 0.0000
C5 2.5143 -0.1426 0.0000   2.5046 0.2635 0.0000
H6 -3.2914 0.0448 0.0000   -3.2558 -0.4849 0.0000
H7 -2.3465 1.2820 0.8977   -2.5220 0.8880 0.8977
H8 -2.3465 1.2820 -0.8977   -2.5220 0.8880 -0.8977
H9 0.1026 0.9979 0.8932   -0.0592 1.0014 0.8932
H10 0.1026 0.9979 -0.8932   -0.0592 1.0014 -0.8932
H11 0.9454 -1.3798 -0.8845   1.1550 -1.2099 -0.8845
H12 0.9454 -1.3798 0.8845   1.1550 -1.2099 0.8845
H13 2.6903 0.4849 0.8897   2.5773 0.9111 0.8897
H14 2.6903 0.4849 -0.8897   2.5773 0.9111 -0.8897
H15 3.2742 -0.9395 0.0000   3.3827 -0.4008 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4267 2.3769 3.7107 4.9346 1.0999 1.1100 1.1100 2.6449 2.6449 3.9675 3.9675 5.1296 5.1296 5.8480
O2 1.4267 1.4338 2.4100 3.7978 2.0413 2.1113 2.1113 2.0985 2.0985 2.6255 2.6255 4.1445 4.1445 4.5984
C3 2.3769 1.4338 1.5339 2.5606 3.3048 2.6823 2.6823 1.1128 1.1128 2.1544 2.1544 2.8372 2.8372 3.5161
C4 3.7107 2.4100 1.5339 1.5423 4.4513 4.0858 4.0858 2.1867 2.1867 1.1035 1.1035 2.2002 2.2002 2.1928
C5 4.9346 3.7978 2.5606 1.5423 5.8087 5.1442 5.1442 2.8134 2.8134 2.1850 2.1850 1.1029 1.1029 1.1011
H6 1.0999 2.0413 3.3048 4.4513 5.8087 1.7970 1.7970 3.6366 3.6366 4.5566 4.5566 6.0635 6.0635 6.6390
H7 1.1100 2.1113 2.6823 4.0858 5.1442 1.7970 1.7953 2.4654 3.0472 4.5932 4.2334 5.0994 5.4036 6.1100
H8 1.1100 2.1113 2.6823 4.0858 5.1442 1.7970 1.7953 3.0472 2.4654 4.2334 4.5932 5.4036 5.0994 6.1100
H9 2.6449 2.0985 1.1128 2.1867 2.8134 3.6366 2.4654 3.0472 1.7865 3.0861 2.5227 2.6381 3.1841 3.8224
H10 2.6449 2.0985 1.1128 2.1867 2.8134 3.6366 3.0472 2.4654 1.7865 2.5227 3.0861 3.1841 2.6381 3.8224
H11 3.9675 2.6255 2.1544 1.1035 2.1850 4.5566 4.5932 4.2334 3.0861 2.5227 1.7690 3.1096 2.5537 2.5297
H12 3.9675 2.6255 2.1544 1.1035 2.1850 4.5566 4.2334 4.5932 2.5227 3.0861 1.7690 2.5537 3.1096 2.5297
H13 5.1296 4.1445 2.8372 2.2002 1.1029 6.0635 5.0994 5.4036 2.6381 3.1841 3.1096 2.5537 1.7795 1.7780
H14 5.1296 4.1445 2.8372 2.2002 1.1029 6.0635 5.4036 5.0994 3.1841 2.6381 2.5537 3.1096 1.7795 1.7780
H15 5.8480 4.5984 3.5161 2.1928 1.1011 6.6390 6.1100 6.1100 3.8224 3.8224 2.5297 2.5297 1.7780 1.7780
Maximum atom distance is 6.6390Å 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 112.392 O2 C3 C4 108.553
C3 C4 C5 112.691
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.077 O2 C1 H7 112.065
O2 C1 H8 112.065 O2 C3 H9 110.348
O2 C3 H10 110.348 C3 C4 H11 108.440
C3 C4 H12 108.440 C4 C3 H9 110.409
C4 C3 H10 110.409 C4 C5 H13 111.483
C4 C5 H14 111.483 C4 C5 H15 111.003
C5 C4 H11 110.249 C5 C4 H12 110.249
H6 C1 H7 108.808 H6 C1 H8 108.808
H7 C1 H8 107.936 H9 C3 H10 106.777
H11 C4 H12 106.558 H13 C5 H14 107.557
H13 C5 H15 107.557 H14 C5 H15 107.557

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