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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

B2PLYP=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3265 0.6274 0.0000   -2.3968 0.2482 0.0000
O2 -1.2677 -0.3038 0.0000   -1.2030 -0.5022 0.0000
C3 0.0000 0.3235 0.0000   -0.0516 0.3194 0.0000
C4 1.0807 -0.7351 0.0000   1.1841 -0.5533 0.0000
C5 2.4772 -0.1252 0.0000   2.4654 0.2717 0.0000
H6 -3.2554 0.0647 0.0000   -3.2240 -0.4555 0.0000
H7 -2.2945 1.2662 0.8883   -2.4671 0.8838 0.8883
H8 -2.2945 1.2662 -0.8883   -2.4671 0.8838 -0.8883
H9 0.0966 0.9671 0.8842   -0.0590 0.9701 0.8842
H10 0.0966 0.9671 -0.8842   -0.0590 0.9701 -0.8842
H11 0.9451 -1.3701 -0.8756   1.1516 -1.2018 -0.8756
H12 0.9451 -1.3701 0.8756   1.1516 -1.2018 0.8756
H13 2.6365 0.4974 0.8802   2.5234 0.9118 0.8802
H14 2.6365 0.4974 -0.8802   2.5234 0.9118 -0.8802
H15 3.2420 -0.8992 0.0000   3.3439 -0.3704 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4100 2.3463 3.6695 4.8623 1.0860 1.0946 1.0946 2.6017 2.6017 3.9320 3.9320 5.0422 5.0422 5.7740
O2 1.4100 1.4144 2.3877 3.7492 2.0215 2.0756 2.0756 2.0636 2.0636 2.6078 2.6078 4.0817 4.0817 4.5488
C3 2.3463 1.4144 1.5128 2.5175 3.2657 2.6349 2.6349 1.0979 1.0979 2.1280 2.1280 2.7850 2.7850 3.4649
C4 3.6695 2.3877 1.5128 1.5239 4.4092 4.0232 4.0232 2.1559 2.1559 1.0901 1.0901 2.1713 2.1713 2.1675
C5 4.8623 3.7492 2.5175 1.5239 5.7357 5.0492 5.0492 2.7645 2.7645 2.1596 2.1596 1.0899 1.0899 1.0881
H6 1.0860 2.0215 3.2657 4.4092 5.7357 1.7765 1.7765 3.5822 3.5822 4.5243 4.5243 5.9730 5.9730 6.5685
H7 1.0946 2.0756 2.6349 4.0232 5.0492 1.7765 1.7767 2.4097 2.9914 4.5339 4.1768 4.9906 5.2947 6.0109
H8 1.0946 2.0756 2.6349 4.0232 5.0492 1.7765 1.7767 2.9914 2.4097 4.1768 4.5339 5.2947 4.9906 6.0109
H9 2.6017 2.0636 1.0979 2.1559 2.7645 3.5822 2.4097 2.9914 1.7684 3.0462 2.4865 2.5830 3.1281 3.7628
H10 2.6017 2.0636 1.0979 2.1559 2.7645 3.5822 2.9914 2.4097 1.7684 2.4865 3.0462 3.1281 2.5830 3.7628
H11 3.9320 2.6078 2.1280 1.0901 2.1596 4.5243 4.5339 4.1768 3.0462 2.4865 1.7512 3.0711 2.5197 2.5028
H12 3.9320 2.6078 2.1280 1.0901 2.1596 4.5243 4.1768 4.5339 2.4865 3.0462 1.7512 2.5197 3.0711 2.5028
H13 5.0422 4.0817 2.7850 2.1713 1.0899 5.9730 4.9906 5.2947 2.5830 3.1281 3.0711 2.5197 1.7604 1.7584
H14 5.0422 4.0817 2.7850 2.1713 1.0899 5.9730 5.2947 4.9906 3.1281 2.5830 2.5197 3.0711 1.7604 1.7584
H15 5.7740 4.5488 3.4649 2.1675 1.0881 6.5685 6.0109 6.0109 3.7628 3.7628 2.5028 2.5028 1.7584 1.7584
Maximum atom distance is 6.5685Å 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 112.341 O2 C3 C4 109.263
C3 C4 C5 111.998
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.461 O2 C1 H7 111.310
O2 C1 H8 111.310 O2 C3 H9 109.806
O2 C3 H10 109.806 C3 C4 H11 108.592
C3 C4 H12 108.592 C4 C3 H9 110.327
C4 C3 H10 110.327 C4 C5 H13 111.261
C4 C5 H14 111.261 C4 C5 H15 111.064
C5 C4 H11 110.309 C5 C4 H12 110.309
H6 C1 H7 109.111 H6 C1 H8 109.111
H7 C1 H8 108.495 H9 C3 H10 107.292
H11 C4 H12 106.882 H13 C5 H14 107.726
H13 C5 H15 107.676 H14 C5 H15 107.676

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