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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3286 0.6362 0.0000   2.4034 -0.2258 0.0000
O2 -1.2681 -0.2948 0.0000   1.1984 0.5087 0.0000
C3 0.0000 0.3355 0.0000   0.0578 -0.3305 0.0000
C4 1.0750 -0.7383 0.0000   -1.1860 0.5422 0.0000
C5 2.4857 -0.1491 0.0000   -2.4743 -0.2811 0.0000
H6 -3.2582 0.0654 0.0000   3.2208 0.4965 0.0000
H7 -2.3035 1.2804 0.8911   2.4896 -0.8646 0.8911
H8 -2.3035 1.2804 -0.8911   2.4896 -0.8646 -0.8911
H9 0.1042 0.9833 0.8864   0.0666 -0.9866 0.8864
H10 0.1042 0.9833 -0.8864   0.0666 -0.9866 -0.8864
H11 0.9277 -1.3745 -0.8786   -1.1505 1.1942 -0.8786
H12 0.9277 -1.3745 0.8786   -1.1505 1.1942 0.8786
H13 2.6563 0.4737 0.8839   -2.5351 -0.9240 0.8839
H14 2.6563 0.4737 -0.8839   -2.5351 -0.9240 -0.8839
H15 3.2411 -0.9391 0.0000   -3.3543 0.3670 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4112 2.3479 3.6706 4.8779 1.0909 1.0998 1.0998 2.6124 2.6124 3.9266 3.9266 5.0652 5.0652 5.7881
O2 1.4112 1.4161 2.3847 3.7566 2.0225 2.0851 2.0851 2.0743 2.0743 2.5998 2.5998 4.0954 4.0954 4.5549
C3 2.3479 1.4161 1.5194 2.5325 3.2694 2.6445 2.6445 1.1029 1.1029 2.1346 2.1346 2.8029 2.8029 3.4827
C4 3.6706 2.3847 1.5194 1.5288 4.4071 4.0353 4.0353 2.1661 2.1661 1.0947 1.0947 2.1796 2.1796 2.1754
C5 4.8779 3.7566 2.5325 1.5288 5.7480 5.0768 5.0768 2.7820 2.7820 2.1682 2.1682 1.0946 1.0946 1.0930
H6 1.0909 2.0225 3.2694 4.4071 5.7480 1.7837 1.7837 3.5965 3.5965 4.5130 4.5130 5.9941 5.9941 6.5765
H7 1.0998 2.0851 2.6445 4.0353 5.0768 1.7837 1.7822 2.4260 3.0075 4.5410 4.1820 5.0250 5.3293 6.0384
H8 1.0998 2.0851 2.6445 4.0353 5.0768 1.7837 1.7822 3.0075 2.4260 4.1820 4.5410 5.3293 5.0250 6.0384
H9 2.6124 2.0743 1.1029 2.1661 2.7820 3.5965 2.4260 3.0075 1.7729 3.0582 2.4975 2.6024 3.1475 3.7843
H10 2.6124 2.0743 1.1029 2.1661 2.7820 3.5965 3.0075 2.4260 1.7729 2.4975 3.0582 3.1475 2.6024 3.7843
H11 3.9266 2.5998 2.1346 1.0947 2.1682 4.5130 4.5410 4.1820 3.0582 2.4975 1.7573 3.0839 2.5306 2.5126
H12 3.9266 2.5998 2.1346 1.0947 2.1682 4.5130 4.1820 4.5410 2.4975 3.0582 1.7573 2.5306 3.0839 2.5126
H13 5.0652 4.0954 2.8029 2.1796 1.0946 5.9941 5.0250 5.3293 2.6024 3.1475 3.0839 2.5306 1.7678 1.7661
H14 5.0652 4.0954 2.8029 2.1796 1.0946 5.9941 5.3293 5.0250 3.1475 2.6024 2.5306 3.0839 1.7678 1.7661
H15 5.7881 4.5549 3.4827 2.1754 1.0930 6.5765 6.0384 6.0384 3.7843 3.7843 2.5126 2.5126 1.7661 1.7661
Maximum atom distance is 6.5765Å 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 112.289 O2 C3 C4 108.602
C3 C4 C5 112.363
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.168 O2 C1 H7 111.672
O2 C1 H8 111.672 O2 C3 H9 110.249
O2 C3 H10 110.249 C3 C4 H11 108.390
C3 C4 H12 108.390 C4 C3 H9 110.381
C4 C3 H10 110.381 C4 C5 H13 111.287
C4 C5 H14 111.287 C4 C5 H15 111.045
C5 C4 H11 110.373 C5 C4 H12 110.373
H6 C1 H7 109.017 H6 C1 H8 109.017
H7 C1 H8 108.237 H9 C3 H10 106.979
H11 C4 H12 106.760 H13 C5 H14 107.705
H13 C5 H15 107.670 H14 C5 H15 107.670

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