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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

B3PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3201 0.6469 0.0000   -2.3966 0.2398 0.0000
O2 -1.2682 -0.2837 0.0000   -1.2008 -0.4969 0.0000
C3 0.0000 0.3325 0.0000   -0.0570 0.3276 0.0000
C4 1.0699 -0.7420 0.0000   1.1812 -0.5477 0.0000
C5 2.4810 -0.1638 0.0000   2.4723 0.2637 0.0000
H6 -3.2552 0.0845 0.0000   -3.2215 -0.4746 0.0000
H7 -2.2944 1.2918 0.8920   -2.4818 0.8795 0.8920
H8 -2.2944 1.2918 -0.8920   -2.4818 0.8795 -0.8920
H9 0.1088 0.9802 0.8873   -0.0608 0.9843 0.8873
H10 0.1088 0.9802 -0.8873   -0.0608 0.9843 -0.8873
H11 0.9185 -1.3787 -0.8779   1.1412 -1.2009 -0.8779
H12 0.9185 -1.3787 0.8779   1.1412 -1.2009 0.8779
H13 2.6591 0.4578 0.8834   2.5413 0.9067 0.8834
H14 2.6591 0.4578 -0.8834   2.5413 0.9067 -0.8834
H15 3.2317 -0.9581 0.0000   3.3481 -0.3901 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4045 2.3413 3.6635 4.8690 1.0912 1.1010 1.1010 2.6072 2.6072 3.9195 3.9195 5.0605 5.0605 5.7791
O2 1.4045 1.4100 2.3826 3.7511 2.0208 2.0811 2.0811 2.0690 2.0690 2.5983 2.5983 4.0932 4.0932 4.5502
C3 2.3413 1.4100 1.5163 2.5301 3.2646 2.6420 2.6420 1.1039 1.1039 2.1314 2.1314 2.8048 2.8048 3.4799
C4 3.6635 2.3826 1.5163 1.5249 4.4033 4.0311 4.0311 2.1626 2.1626 1.0951 1.0951 2.1784 2.1784 2.1726
C5 4.8690 3.7511 2.5301 1.5249 5.7415 5.0713 5.0713 2.7791 2.7791 2.1652 2.1652 1.0948 1.0948 1.0929
H6 1.0912 2.0208 3.2646 4.4033 5.7415 1.7822 1.7822 3.5924 3.5924 4.5090 4.5090 5.9916 5.9916 6.5701
H7 1.1010 2.0811 2.6420 4.0311 5.0713 1.7822 1.7840 2.4233 3.0063 4.5373 4.1778 5.0232 5.3277 6.0328
H8 1.1010 2.0811 2.6420 4.0311 5.0713 1.7822 1.7840 3.0063 2.4233 4.1778 4.5373 5.3277 5.0232 6.0328
H9 2.6072 2.0690 1.1039 2.1626 2.7791 3.5924 2.4233 3.0063 1.7746 3.0555 2.4940 2.6033 3.1484 3.7811
H10 2.6072 2.0690 1.1039 2.1626 2.7791 3.5924 3.0063 2.4233 1.7746 2.4940 3.0555 3.1484 2.6033 3.7811
H11 3.9195 2.5983 2.1314 1.0951 2.1652 4.5090 4.5373 4.1778 3.0555 2.4940 1.7559 3.0831 2.5304 2.5097
H12 3.9195 2.5983 2.1314 1.0951 2.1652 4.5090 4.1778 4.5373 2.4940 3.0555 1.7559 2.5304 3.0831 2.5097
H13 5.0605 4.0932 2.8048 2.1784 1.0948 5.9916 5.0232 5.3277 2.6033 3.1484 3.0831 2.5304 1.7669 1.7644
H14 5.0605 4.0932 2.8048 2.1784 1.0948 5.9916 5.3277 5.0232 3.1484 2.6033 2.5304 3.0831 1.7669 1.7644
H15 5.7791 4.5502 3.4799 2.1726 1.0929 6.5701 6.0328 6.0328 3.7811 3.7811 2.5097 2.5097 1.7644 1.7644
Maximum atom distance is 6.5701Å 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 112.583 O2 C3 C4 108.963
C3 C4 C5 112.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.472 O2 C1 H7 111.754
O2 C1 H8 111.754 O2 C3 H9 110.185
O2 C3 H10 110.185 C3 C4 H11 108.329
C3 C4 H12 108.329 C4 C3 H9 110.257
C4 C3 H10 110.257 C4 C5 H13 111.461
C4 C5 H14 111.461 C4 C5 H15 111.107
C5 C4 H11 110.390 C5 C4 H12 110.390
H6 C1 H7 108.778 H6 C1 H8 108.778
H7 C1 H8 108.228 H9 C3 H10 106.983
H11 C4 H12 106.591 H13 C5 H14 107.590
H13 C5 H15 107.509 H14 C5 H15 107.509

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