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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3411 0.6676 0.0000   2.3964 -0.4283 0.0000
O2 -1.2889 -0.2902 0.0000   1.2531 0.4186 0.0000
C3 0.0000 0.3303 0.0000   0.0333 -0.3286 0.0000
C4 1.0816 -0.7643 0.0000   -1.1531 0.6515 0.0000
C5 2.5076 -0.1609 0.0000   -2.5110 -0.0926 0.0000
H6 -3.2931 0.1134 0.0000   3.2878 0.2190 0.0000
H7 -2.3031 1.3176 0.9004   2.4241 -1.0789 0.9004
H8 -2.3031 1.3176 -0.9004   2.4241 -1.0789 -0.9004
H9 0.1111 0.9814 0.8960   -0.0116 -0.9876 0.8960
H10 0.1111 0.9814 -0.8960   -0.0116 -0.9876 -0.8960
H11 0.9358 -1.4042 -0.8879   -1.0725 1.3027 -0.8879
H12 0.9358 -1.4042 0.8879   -1.0725 1.3027 0.8879
H13 2.6774 0.4690 0.8925   -2.6166 -0.7363 0.8925
H14 2.6774 0.4690 -0.8925   -2.6166 -0.7363 -0.8925
H15 3.2733 -0.9559 0.0000   -3.3529 0.6212 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4228 2.3652 3.7101 4.9189 1.1016 1.1112 1.1112 2.6295 2.6295 3.9772 3.9772 5.1011 5.1011 5.8444
O2 1.4228 1.4305 2.4175 3.7987 2.0444 2.1034 2.1034 2.0927 2.0927 2.6417 2.6417 4.1358 4.1358 4.6105
C3 2.3652 1.4305 1.5389 2.5552 3.3003 2.6627 2.6627 1.1131 1.1131 2.1616 2.1616 2.8257 2.8257 3.5169
C4 3.7101 2.4175 1.5389 1.5484 4.4619 4.0745 4.0745 2.1891 2.1891 1.1041 1.1041 2.2055 2.2055 2.2001
C5 4.9189 3.7987 2.5552 1.5484 5.8072 5.1127 5.1127 2.8019 2.8019 2.1919 2.1919 1.1055 1.1055 1.1038
H6 1.1016 2.0444 3.3003 4.4619 5.8072 1.8004 1.8004 3.6256 3.6256 4.5799 4.5799 6.0474 6.0474 6.6529
H7 1.1112 2.1034 2.6627 4.0745 5.1127 1.8004 1.8009 2.4375 3.0279 4.5931 4.2307 5.0523 5.3610 6.0890
H8 1.1112 2.1034 2.6627 4.0745 5.1127 1.8004 1.8009 3.0279 2.4375 4.2307 4.5931 5.3610 5.0523 6.0890
H9 2.6295 2.0927 1.1131 2.1891 2.8019 3.6256 2.4375 3.0279 1.7920 3.0908 2.5241 2.6170 3.1698 3.8151
H10 2.6295 2.0927 1.1131 2.1891 2.8019 3.6256 3.0279 2.4375 1.7920 2.5241 3.0908 3.1698 2.6170 3.8151
H11 3.9772 2.6417 2.1616 1.1041 2.1919 4.5799 4.5931 4.2307 3.0908 2.5241 1.7758 3.1164 2.5577 2.5403
H12 3.9772 2.6417 2.1616 1.1041 2.1919 4.5799 4.2307 4.5931 2.5241 3.0908 1.7758 2.5577 3.1164 2.5403
H13 5.1011 4.1358 2.8257 2.2055 1.1055 6.0474 5.0523 5.3610 2.6170 3.1698 3.1164 2.5577 1.7850 1.7838
H14 5.1011 4.1358 2.8257 2.2055 1.1055 6.0474 5.3610 5.0523 3.1698 2.6170 2.5577 3.1164 1.7850 1.7838
H15 5.8444 4.6105 3.5169 2.2001 1.1038 6.6529 6.0890 6.0890 3.8151 3.8151 2.5403 2.5403 1.7838 1.7838
Maximum atom distance is 6.6529Å 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 111.982 O2 C3 C4 108.949
C3 C4 C5 111.719
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.484 O2 C1 H7 111.623
O2 C1 H8 111.623 O2 C3 H9 110.097
O2 C3 H10 110.097 C3 C4 H11 108.627
C3 C4 H12 108.627 C4 C3 H9 110.237
C4 C3 H10 110.237 C4 C5 H13 111.317
C4 C5 H14 111.317 C4 C5 H15 110.988
C5 C4 H11 110.332 C5 C4 H12 110.332
H6 C1 H7 108.897 H6 C1 H8 108.897
H7 C1 H8 108.255 H9 C3 H10 107.213
H11 C4 H12 107.068 H13 C5 H14 107.672
H13 C5 H15 107.685 H14 C5 H15 107.685

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