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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3166 0.6424 0.0000   2.3921 -0.2394 0.0000
O2 -1.2586 -0.2555 0.0000   1.1969 0.4656 0.0000
C3 0.0000 0.3393 0.0000   0.0576 -0.3344 0.0000
C4 1.0601 -0.7477 0.0000   -1.1717 0.5568 0.0000
C5 2.4783 -0.1809 0.0000   -2.4730 -0.2428 0.0000
H6 -3.2366 0.0711 0.0000   3.2017 0.4799 0.0000
H7 -2.3019 1.2814 0.8833   2.4862 -0.8716 0.8833
H8 -2.3019 1.2814 -0.8833   2.4862 -0.8716 -0.8833
H9 0.1157 0.9788 0.8782   0.0523 -0.9842 0.8782
H10 0.1157 0.9788 -0.8782   0.0523 -0.9842 -0.8782
H11 0.9083 -1.3778 -0.8720   -1.1292 1.2035 -0.8720
H12 0.9083 -1.3778 0.8720   -1.1292 1.2035 0.8720
H13 2.6585 0.4343 0.8779   -2.5460 -0.8797 0.8779
H14 2.6585 0.4343 -0.8779   -2.5460 -0.8797 -0.8779
H15 3.2140 -0.9786 0.0000   -3.3335 0.4183 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.3876 2.3364 3.6517 4.8651 1.0829 1.0903 1.0903 2.6078 2.6078 3.9040 3.9040 5.0562 5.0562 5.7632
O2 1.3876 1.3921 2.3704 3.7377 2.0048 2.0568 2.0568 2.0453 2.0453 2.5914 2.5914 4.0731 4.0731 4.5307
C3 2.3364 1.3921 1.5184 2.5323 3.2477 2.6394 2.6394 1.0925 1.0925 2.1293 2.1293 2.8013 2.8013 3.4737
C4 3.6517 2.3704 1.5184 1.5273 4.3741 4.0250 4.0250 2.1550 2.1550 1.0865 1.0865 2.1731 2.1731 2.1662
C5 4.8651 3.7377 2.5323 1.5273 5.7205 5.0763 5.0763 2.7746 2.7746 2.1583 2.1583 1.0870 1.0870 1.0852
H6 1.0829 2.0048 3.2477 4.3741 5.7205 1.7660 1.7660 3.5823 3.5823 4.4766 4.4766 5.9712 5.9712 6.5355
H7 1.0903 2.0568 2.6394 4.0250 5.0763 1.7660 1.7666 2.4364 3.0065 4.5230 4.1686 5.0322 5.3315 6.0260
H8 1.0903 2.0568 2.6394 4.0250 5.0763 1.7660 1.7666 3.0065 2.4364 4.1686 4.5230 5.3315 5.0322 6.0260
H9 2.6078 2.0453 1.0925 2.1550 2.7746 3.5823 2.4364 3.0065 1.7565 3.0406 2.4864 2.6004 3.1379 3.7686
H10 2.6078 2.0453 1.0925 2.1550 2.7746 3.5823 3.0065 2.4364 1.7565 2.4864 3.0406 3.1379 2.6004 3.7686
H11 3.9040 2.5914 2.1293 1.0865 2.1583 4.4766 4.5230 4.1686 3.0406 2.4864 1.7439 3.0674 2.5193 2.4972
H12 3.9040 2.5914 2.1293 1.0865 2.1583 4.4766 4.1686 4.5230 2.4864 3.0406 1.7439 2.5193 3.0674 2.4972
H13 5.0562 4.0731 2.8013 2.1731 1.0870 5.9712 5.0322 5.3315 2.6004 3.1379 3.0674 2.5193 1.7557 1.7537
H14 5.0562 4.0731 2.8013 2.1731 1.0870 5.9712 5.3315 5.0322 3.1379 2.6004 2.5193 3.0674 1.7557 1.7537
H15 5.7632 4.5307 3.4737 2.1662 1.0852 6.5355 6.0260 6.0260 3.7686 3.7686 2.4972 2.4972 1.7537 1.7537
Maximum atom distance is 6.5355Å 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 114.389 O2 C3 C4 108.988
C3 C4 C5 112.495
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.845 O2 C1 H7 111.650
O2 C1 H8 111.650 O2 C3 H9 110.230
O2 C3 H10 110.230 C3 C4 H11 108.519
C3 C4 H12 108.519 C4 C3 H9 110.191
C4 C3 H10 110.191 C4 C5 H13 111.342
C4 C5 H14 111.342 C4 C5 H15 110.893
C5 C4 H11 110.184 C5 C4 H12 110.184
H6 C1 H7 108.702 H6 C1 H8 108.702
H7 C1 H8 108.216 H9 C3 H10 106.999
H11 C4 H12 106.752 H13 C5 H14 107.728
H13 C5 H15 107.681 H14 C5 H15 107.681

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