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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

PBE1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3054 0.6609 0.0000   -2.3863 0.2387 0.0000
O2 -1.2666 -0.2753 0.0000   -1.1971 -0.4970 0.0000
C3 0.0000 0.3308 0.0000   -0.0591 0.3254 0.0000
C4 1.0612 -0.7487 0.0000   1.1778 -0.5472 0.0000
C5 2.4718 -0.1810 0.0000   2.4644 0.2632 0.0000
H6 -3.2540 0.1063 0.0000   -3.2207 -0.4764 0.0000
H7 -2.2760 1.3136 0.8959   -2.4740 0.8861 0.8959
H8 -2.2760 1.3136 -0.8959   -2.4740 0.8861 -0.8959
H9 0.1162 0.9855 0.8912   -0.0616 0.9904 0.8912
H10 0.1162 0.9855 -0.8912   -0.0616 0.9904 -0.8912
H11 0.9029 -1.3903 -0.8828   1.1366 -1.2067 -0.8828
H12 0.9029 -1.3903 0.8828   1.1366 -1.2067 0.8828
H13 2.6551 0.4449 0.8886   2.5330 0.9118 0.8886
H14 2.6551 0.4449 -0.8886   2.5330 0.9118 -0.8886
H15 3.2246 -0.9831 0.0000   3.3483 -0.3915 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.3985 2.3289 3.6498 4.8508 1.0989 1.1088 1.1088 2.6007 2.6007 3.9089 3.9089 5.0441 5.0441 5.7692
O2 1.3985 1.4041 2.3754 3.7395 2.0238 2.0847 2.0847 2.0726 2.0726 2.5940 2.5940 4.0851 4.0851 4.5466
C3 2.3289 1.4041 1.5137 2.5242 3.2618 2.6361 2.6361 1.1119 1.1119 2.1346 2.1346 2.8022 2.8022 3.4820
C4 3.6498 2.3754 1.5137 1.5205 4.3991 4.0240 4.0240 2.1667 2.1667 1.1027 1.1027 2.1806 2.1806 2.1760
C5 4.8508 3.7395 2.5242 1.5205 5.7330 5.0575 5.0575 2.7755 2.7755 2.1687 2.1687 1.1023 1.1023 1.1000
H6 1.0989 2.0238 3.2618 4.3991 5.7330 1.7935 1.7935 3.5952 3.5952 4.5055 4.5055 5.9852 5.9852 6.5696
H7 1.1088 2.0847 2.6361 4.0240 5.0575 1.7935 1.7918 2.4146 3.0040 4.5365 4.1733 5.0071 5.3156 6.0277
H8 1.1088 2.0847 2.6361 4.0240 5.0575 1.7935 1.7918 3.0040 2.4146 4.1733 4.5365 5.3156 5.0071 6.0277
H9 2.6007 2.0726 1.1119 2.1667 2.7755 3.5952 2.4146 3.0040 1.7824 3.0676 2.5026 2.5958 3.1474 3.7857
H10 2.6007 2.0726 1.1119 2.1667 2.7755 3.5952 3.0040 2.4146 1.7824 2.5026 3.0676 3.1474 2.5958 3.7857
H11 3.9089 2.5940 2.1346 1.1027 2.1687 4.5055 4.5365 4.1733 3.0676 2.5026 1.7657 3.0946 2.5374 2.5170
H12 3.9089 2.5940 2.1346 1.1027 2.1687 4.5055 4.1733 4.5365 2.5026 3.0676 1.7657 2.5374 3.0946 2.5170
H13 5.0441 4.0851 2.8022 2.1806 1.1023 5.9852 5.0071 5.3156 2.5958 3.1474 3.0946 2.5374 1.7773 1.7757
H14 5.0441 4.0851 2.8022 2.1806 1.1023 5.9852 5.3156 5.0071 3.1474 2.5958 2.5374 3.0946 1.7773 1.7757
H15 5.7692 4.5466 3.4820 2.1760 1.1000 6.5696 6.0277 6.0277 3.7857 3.7857 2.5170 2.5170 1.7757 1.7757
Maximum atom distance is 6.5696Å 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 112.403 O2 C3 C4 108.940
C3 C4 C5 112.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.662 O2 C1 H7 111.986
O2 C1 H8 111.986 O2 C3 H9 110.391
O2 C3 H10 110.391 C3 C4 H11 108.314
C3 C4 H12 108.314 C4 C3 H9 110.282
C4 C3 H10 110.282 C4 C5 H13 111.488
C4 C5 H14 111.488 C4 C5 H15 111.264
C5 C4 H11 110.511 C5 C4 H12 110.511
H6 C1 H7 108.661 H6 C1 H8 108.661
H7 C1 H8 107.796 H9 C3 H10 106.542
H11 C4 H12 106.371 H13 C5 H14 107.447
H13 C5 H15 107.468 H14 C5 H15 107.468

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