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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 -2.4384 0.4933 0.0000   -2.4757 0.2443 0.0000
O2 -1.2708 -0.3830 0.0000   -1.2256 -0.5095 0.0000
C3 0.0000 0.3514 0.0000   -0.0355 0.3496 0.0000
C4 1.1477 -0.6803 0.0000   1.2105 -0.5608 0.0000
C5 2.5423 0.0097 0.0000   2.5283 0.2667 0.0000
H6 -3.3213 -0.1613 0.0000   -3.2880 -0.4962 0.0000
H7 -2.4574 1.1379 0.9028   -2.5599 0.8837 0.9028
H8 -2.4574 1.1379 -0.9028   -2.5599 0.8837 -0.9028
H9 0.0565 1.0028 0.8994   -0.0452 1.0034 0.8994
H10 0.0565 1.0028 -0.8994   -0.0452 1.0034 -0.8994
H11 1.0393 -1.3275 -0.8879   1.1682 -1.2157 -0.8879
H12 1.0393 -1.3275 0.8879   1.1682 -1.2157 0.8879
H13 2.6749 0.6477 0.8937   2.5957 0.9148 0.8937
H14 2.6749 0.6477 -0.8937   2.5957 0.9148 -0.8937
H15 3.3516 -0.7411 0.0000   3.4093 -0.3985 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4598 2.4425 3.7732 5.0041 1.0991 1.1095 1.1095 2.7005 2.7005 4.0247 4.0247 5.1930 5.1930 5.9200
O2 1.4598 1.4677 2.4366 3.8332 2.0625 2.1299 2.1299 2.1192 2.1192 2.6490 2.6490 4.1748 4.1748 4.6362
C3 2.4425 1.4677 1.5432 2.5651 3.3606 2.7336 2.7336 1.1120 1.1120 2.1650 2.1650 2.8357 2.8357 3.5251
C4 3.7732 2.4366 1.5432 1.5560 4.4990 4.1373 4.1373 2.1983 2.1983 1.1041 1.1041 2.2124 2.2124 2.2047
C5 5.0041 3.8332 2.5651 1.5560 5.8661 5.2043 5.2043 2.8239 2.8239 2.1990 2.1990 1.1060 1.1060 1.1039
H6 1.0991 2.0625 3.3606 4.4990 5.8661 1.8025 1.8025 3.6842 3.6842 4.6004 4.6004 6.1161 6.1161 6.6980
H7 1.1095 2.1299 2.7336 4.1373 5.2043 1.8025 1.8056 2.5175 3.0961 4.6381 4.2785 5.1557 5.4597 6.1717
H8 1.1095 2.1299 2.7336 4.1373 5.2043 1.8025 1.8056 3.0961 2.5175 4.2785 4.6381 5.4597 5.1557 6.1717
H9 2.7005 2.1192 1.1120 2.1983 2.8239 3.6842 2.5175 3.0961 1.7987 3.0970 2.5292 2.6424 3.1933 3.8351
H10 2.7005 2.1192 1.1120 2.1983 2.8239 3.6842 3.0961 2.5175 1.7987 2.5292 3.0970 3.1933 2.6424 3.8351
H11 4.0247 2.6490 2.1650 1.1041 2.1990 4.6004 4.6381 4.2785 3.0970 2.5292 1.7759 3.1226 2.5645 2.5454
H12 4.0247 2.6490 2.1650 1.1041 2.1990 4.6004 4.2785 4.6381 2.5292 3.0970 1.7759 2.5645 3.1226 2.5454
H13 5.1930 4.1748 2.8357 2.2124 1.1060 6.1161 5.1557 5.4597 2.6424 3.1933 3.1226 2.5645 1.7873 1.7848
H14 5.1930 4.1748 2.8357 2.2124 1.1060 6.1161 5.4597 5.1557 3.1933 2.6424 2.5645 3.1226 1.7873 1.7848
H15 5.9200 4.6362 3.5251 2.2047 1.1039 6.6980 6.1717 6.1717 3.8351 3.8351 2.5454 2.5454 1.7848 1.7848
Maximum atom distance is 6.6980Å 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 113.088 O2 C3 C4 108.025
C3 C4 C5 111.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 106.561 O2 C1 H7 111.254
O2 C1 H8 111.254 O2 C3 H9 109.701
O2 C3 H10 109.701 C3 C4 H11 108.597
C3 C4 H12 108.597 C4 C3 H9 110.726
C4 C3 H10 110.726 C4 C5 H13 111.300
C4 C5 H14 111.300 C4 C5 H15 110.820
C5 C4 H11 110.359 C5 C4 H12 110.359
H6 C1 H7 109.402 H6 C1 H8 109.402
H7 C1 H8 108.922 H9 C3 H10 107.957
H11 C4 H12 107.066 H13 C5 H14 107.804
H13 C5 H15 107.726 H14 C5 H15 107.726

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