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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

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6743 2.9566 0.0000   3.0068 -0.3947 0.0000
H2 1.5140 3.6430 0.0000   3.9421 0.1543 0.0000
H3 0.0695 3.1489 0.8766   2.9769 -1.0287 0.8766
H4 0.0695 3.1489 -0.8766   2.9769 -1.0287 -0.8766
C5 1.1535 1.5202 0.0000   1.8262 0.5537 0.0000
H6 1.7590 1.3114 -0.8781   1.8407 1.1940 -0.8781
H7 1.7590 1.3114 0.8781   1.8407 1.1940 0.8781
O8 0.0000 0.6771 0.0000   0.6349 -0.2352 0.0000
C9 0.2245 -0.7320 0.0000   -0.6085 0.4648 0.0000
H10 0.8009 -1.0135 -0.8786   -0.6722 1.1031 -0.8786
H11 0.8009 -1.0135 0.8786   -0.6722 1.1031 0.8786
C12 -1.1276 -1.4224 0.0000   -1.7255 -0.5633 0.0000
H13 -1.6818 -1.0890 0.8701   -1.6054 -1.1988 0.8701
H14 -1.6818 -1.0890 -0.8701   -1.6054 -1.1988 -0.8701
C15 -1.0049 -2.9484 0.0000   -3.1138 0.0818 0.0000
H16 -0.4724 -3.3023 -0.8771   -3.2607 0.7041 -0.8771
H17 -0.4724 -3.3023 0.8771   -3.2607 0.7041 0.8771
H18 -1.9832 -3.4147 0.0000   -3.8909 -0.6736 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 1.0845 1.0822 1.0822 1.5143 2.1575 2.1575 2.3772 3.7160 4.0682 4.0682 4.7353 4.7619 4.7619 6.1391 6.4233 6.4233 6.9033
H2 1.0845 1.7605 1.7605 2.1532 2.5035 2.5035 3.3300 4.5611 4.7920 4.7920 5.7128 5.7760 5.7760 7.0563 7.2768 7.2768 7.8766
H3 1.0822 1.7605 1.7531 2.1439 3.0512 2.4962 2.6235 3.9817 4.5761 4.2261 4.8060 4.5855 4.9068 6.2529 6.7072 6.4739 6.9326
H4 1.0822 1.7605 1.7531 2.1439 2.4962 3.0512 2.6235 3.9817 4.2261 4.5761 4.8060 4.9068 4.5855 6.2529 6.4739 6.7072 6.9326
C5 1.5143 2.1532 2.1439 2.1439 1.0869 1.0869 1.4288 2.4363 2.7048 2.7048 3.7232 3.9501 3.9501 4.9625 5.1642 5.1642 5.8473
H6 2.1575 2.5035 3.0512 2.4962 1.0869 1.7563 2.0658 2.7021 2.5146 3.0674 4.0715 4.5450 4.1954 5.1532 5.1250 5.4172 6.0918
H7 2.1575 2.5035 2.4962 3.0512 1.0869 1.7563 2.0658 2.7021 3.0674 2.5146 4.0715 4.1954 4.5450 5.1532 5.4172 5.1250 6.0918
O8 2.3772 3.3300 2.6235 2.6235 1.4288 2.0658 2.0658 1.4269 2.0668 2.0668 2.3831 2.5893 2.5893 3.7622 4.1022 4.1022 4.5470
C9 3.7160 4.5611 3.9817 3.9817 2.4363 2.7021 2.7021 1.4269 1.0879 1.0879 1.5181 2.1256 2.1256 2.5345 2.8038 2.8038 3.4742
H10 4.0682 4.7920 4.5761 4.2261 2.7048 2.5146 3.0674 2.0668 1.0879 1.7572 2.1583 3.0376 2.4838 2.7887 2.6191 3.1532 3.7800
H11 4.0682 4.7920 4.2261 4.5761 2.7048 3.0674 2.5146 2.0668 1.0879 1.7572 2.1583 2.4838 3.0376 2.7887 3.1532 2.6191 3.7800
C12 4.7353 5.7128 4.8060 4.8060 3.7232 4.0715 4.0715 2.3831 1.5181 2.1583 2.1583 1.0841 1.0841 1.5309 2.1754 2.1754 2.1682
H13 4.7619 5.7760 4.5855 4.9068 3.9501 4.5450 4.1954 2.5893 2.1256 3.0376 2.4838 1.0841 1.7401 2.1615 3.0682 2.5221 2.5013
H14 4.7619 5.7760 4.9068 4.5855 3.9501 4.1954 4.5450 2.5893 2.1256 2.4838 3.0376 1.0841 1.7401 2.1615 2.5221 3.0682 2.5013
C15 6.1391 7.0563 6.2529 6.2529 4.9625 5.1532 5.1532 3.7622 2.5345 2.7887 2.7887 1.5309 2.1615 2.1615 1.0854 1.0854 1.0837
H16 6.4233 7.2768 6.7072 6.4739 5.1642 5.1250 5.4172 4.1022 2.8038 2.6191 3.1532 2.1754 3.0682 2.5221 1.0854 1.7542 1.7505
H17 6.4233 7.2768 6.4739 6.7072 5.1642 5.4172 5.1250 4.1022 2.8038 3.1532 2.6191 2.1754 2.5221 3.0682 1.0854 1.7542 1.7505
H18 6.9033 7.8766 6.9326 6.9326 5.8473 6.0918 6.0918 4.5470 3.4742 3.7800 3.7800 2.1682 2.5013 2.5013 1.0837 1.7505 1.7505
Maximum atom distance is 7.8766Å 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 107.713 C5 O8 C9 117.110
O8 C9 C12 107.998 C9 C12 C15 112.454
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.010 C1 C5 H7 111.010
H2 C1 H3 108.683 H2 C1 H4 108.683
H2 C1 C5 110.814 H3 C1 H4 108.189
H3 C1 C5 110.204 H4 C1 C5 110.204
H6 C5 H7 107.786 H6 C5 O8 109.660
H7 C5 O8 109.660 O8 C9 H10 109.807
O8 C9 H11 109.807 C9 C12 H13 108.387
C9 C12 H14 108.387 H10 C9 H11 107.734
H10 C9 C12 110.748 H11 C9 C12 110.748
C12 C15 H16 111.365 C12 C15 H17 111.365
C12 C15 H18 110.892 H13 C12 H14 106.752
H13 C12 C15 110.334 H14 C12 C15 110.334
H16 C15 H17 107.817 H16 C15 H18 107.612
H17 C15 H18 107.612

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