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Geometry for C5H12O (Propane, 1-ethoxy-) 1A' CS

1910171554
InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=NVJUHMXYKCUMQA-UHFFFAOYSA-N

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9923 2.8628 0.0000   2.1600 2.1247 0.0000
H2 1.9418 3.4063 0.0000   2.2436 3.2156 0.0000
H3 0.4230 3.1542 0.8869   2.6675 1.7355 0.8869
H4 0.4230 3.1542 -0.8869   2.6675 1.7355 -0.8869
C5 1.2437 1.3686 0.0000   0.7025 1.7106 0.0000
H6 1.8256 1.0733 -0.8886   0.1861 2.1096 -0.8886
H7 1.8256 1.0733 0.8886   0.1861 2.1096 0.8886
O8 0.0000 0.7033 0.0000   0.6353 0.3018 0.0000
C9 0.1263 -0.7005 0.0000   -0.6869 -0.1864 0.0000
H10 0.6919 -1.0287 -0.8890   -1.2261 0.1836 -0.8890
H11 0.6919 -1.0287 0.8890   -1.2261 0.1836 0.8890
C12 -1.2600 -1.3188 0.0000   -0.6505 -1.7040 0.0000
H13 -1.8024 -0.9563 0.8800   -0.0904 -2.0384 0.8800
H14 -1.8024 -0.9563 -0.8800   -0.0904 -2.0384 -0.8800
C15 -1.2076 -2.8448 0.0000   -2.0514 -2.3115 0.0000
H16 -0.6858 -3.2254 -0.8849   -2.6191 -2.0035 -0.8849
H17 -0.6858 -3.2254 0.8849   -2.6191 -2.0035 0.8849
H18 -2.2147 -3.2705 0.0000   -2.0038 -3.4038 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 C9 H10 H11 C12 H13 H14 C15 H16 H17 H18
C1 1.0941 1.0934 1.0934 1.5152 2.1648 2.1648 2.3765 3.6669 4.0030 4.0030 4.7495 4.8135 4.8135 6.1168 6.3769 6.3769 6.9211
H2 1.0941 1.7768 1.7768 2.1540 2.4993 2.4993 3.3282 4.4902 4.6928 4.6928 5.7077 5.8160 5.8160 6.9997 7.1880 7.1880 7.8649
H3 1.0934 1.7768 1.7737 2.1560 3.0740 2.5095 2.6405 3.9664 4.5522 4.1915 4.8606 4.6742 4.9970 6.2796 6.7132 6.4752 7.0014
H4 1.0934 1.7768 1.7737 2.1560 2.5095 3.0740 2.6405 3.9664 4.1915 4.5522 4.8606 4.9970 4.6742 6.2796 6.4752 6.7132 7.0014
C5 1.5152 2.1540 2.1560 2.1560 1.1025 1.1025 1.4105 2.3515 2.6157 2.6157 3.6729 3.9317 3.9317 4.8746 5.0607 5.0607 5.7863
H6 2.1648 2.4993 3.0740 2.5095 1.1025 1.7773 2.0638 2.6122 2.3883 2.9772 4.0041 4.5177 4.1572 5.0341 4.9786 5.2850 5.9985
H7 2.1648 2.4993 2.5095 3.0740 1.1025 1.7773 2.0638 2.6122 2.9772 2.3883 4.0041 4.1572 4.5177 5.0341 5.2850 4.9786 5.9985
O8 2.3765 3.3282 2.6405 2.6405 1.4105 2.0638 2.0638 1.4094 2.0662 2.0662 2.3825 2.6033 2.6033 3.7480 4.0851 4.0851 4.5493
C9 3.6669 4.4902 3.9664 3.9664 2.3515 2.6122 2.6122 1.4094 1.1036 1.1036 1.5180 2.1354 2.1354 2.5254 2.7961 2.7961 3.4764
H10 4.0030 4.6928 4.5522 4.1915 2.6157 2.3883 2.9772 2.0662 1.1036 1.7780 2.1644 3.0588 2.4954 2.7743 2.5930 3.1417 3.7768
H11 4.0030 4.6928 4.1915 4.5522 2.6157 2.9772 2.3883 2.0662 1.1036 1.7780 2.1644 2.4954 3.0588 2.7743 3.1417 2.5930 3.7768
C12 4.7495 5.7077 4.8606 4.8606 3.6729 4.0041 4.0041 2.3825 1.5180 2.1644 2.1644 1.0954 1.0954 1.5269 2.1790 2.1790 2.1727
H13 4.8135 5.8160 4.6742 4.9970 3.9317 4.5177 4.1572 2.6033 2.1354 3.0588 2.4954 1.0954 1.7599 2.1667 3.0838 2.5289 2.5099
H14 4.8135 5.8160 4.9970 4.6742 3.9317 4.1572 4.5177 2.6033 2.1354 2.4954 3.0588 1.0954 1.7599 2.1667 2.5289 3.0838 2.5099
C15 6.1168 6.9997 6.2796 6.2796 4.8746 5.0341 5.0341 3.7480 2.5254 2.7743 2.7743 1.5269 2.1667 2.1667 1.0955 1.0955 1.0933
H16 6.3769 7.1880 6.7132 6.4752 5.0607 4.9786 5.2850 4.0851 2.7961 2.5930 3.1417 2.1790 3.0838 2.5289 1.0955 1.7698 1.7671
H17 6.3769 7.1880 6.4752 6.7132 5.0607 5.2850 4.9786 4.0851 2.7961 3.1417 2.5930 2.1790 2.5289 3.0838 1.0955 1.7698 1.7671
H18 6.9211 7.8649 7.0014 7.0014 5.7863 5.9985 5.9985 4.5493 3.4764 3.7768 3.7768 2.1727 2.5099 2.5099 1.0933 1.7671 1.7671
Maximum atom distance is 7.8649Å between atoms H2 and H18.
picture of Propane, 1-ethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 O8 108.589 C5 O8 C9 112.999
O8 C9 C12 108.894 C9 C12 C15 112.072
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.592 C1 C5 H7 110.592
H2 C1 H3 108.629 H2 C1 H4 108.629
H2 C1 C5 110.237 H3 C1 H4 108.410
H3 C1 C5 110.439 H4 C1 C5 110.439
H6 C5 H7 107.419 H6 C5 O8 109.822
H7 C5 O8 109.822 O8 C9 H10 110.012
O8 C9 H11 110.012 C9 C12 H13 108.509
C9 C12 H14 108.509 H10 C9 H11 107.320
H10 C9 C12 110.297 H11 C9 C12 110.297
C12 C15 H16 111.318 C12 C15 H17 111.318
C12 C15 H18 110.950 H13 C12 H14 106.899
H13 C12 C15 110.343 H14 C12 C15 110.343
H16 C15 H17 107.750 H16 C15 H18 107.665
H17 C15 H18 107.665

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