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Geometry for C3H8O2 (Propylene glycol) 1A C1

1910171554
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N

BLYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.4119 1.3910 -0.1581   0.3729 1.4039 -0.1403
H2 0.5480 1.5997 -0.1759   -0.5924 1.5847 -0.1678
O3 1.9610 -0.0535 -0.0053   -1.9584 -0.1105 -0.0296
H4 2.1459 -0.0994 0.9545   -2.1532 -0.1710 0.9275
C5 0.7139 -0.7593 -0.2251   -0.6886 -0.7775 -0.2407
H6 0.6161 -0.8385 -1.3195   -0.5756 -0.8434 -1.3345
H7 0.7448 -1.7811 0.2003   -0.6947 -1.8038 0.1748
C8 -0.4705 0.0473 0.3455   0.4648 0.0577 0.3516
H9 -0.3725 0.0505 1.4580   0.3535 0.0474 1.4628
C10 -1.8332 -0.5477 -0.0278   1.8486 -0.4938 -0.0106
H11 -1.9445 -0.5962 -1.1226   1.9743 -0.5286 -1.1043
H12 -1.9504 -1.5618 0.3874   1.9905 -1.5080 0.3967
H13 -2.6416 0.0842 0.3691   2.6335 0.1575 0.4019
Atom - Atom Distances (Å)
  O1 H2 O3 H4 C5 H6 H7 C8 H9 C10 H11 H12 H13
O1 0.9825 2.7822 3.1625 2.4281 2.7160 3.3954 1.4362 2.1001 2.4074 2.6885 3.3740 2.6377
H2 0.9825 2.1815 2.5920 2.3654 2.6940 3.4074 1.9286 2.4325 3.2099 3.4541 4.0687 3.5732
O3 2.7822 2.1815 0.9786 1.4498 2.0377 2.1227 2.4588 2.7564 3.8263 4.0983 4.2106 4.6199
H4 3.1625 2.5920 0.9786 1.9691 2.8386 2.3151 2.6903 2.5726 4.1229 4.6144 4.3863 4.8267
C5 2.4281 2.3654 1.4498 1.9691 1.1017 1.1072 1.5423 2.1607 2.5634 2.8105 2.8492 3.5105
H6 2.7160 2.6940 2.0377 2.8386 1.1017 1.7930 2.1766 3.0793 2.7842 2.5796 3.1661 3.7836
H7 3.3954 3.4074 2.1227 2.3151 1.1072 1.7930 2.2002 2.4869 2.8669 3.2227 2.7106 3.8698
C8 1.4362 1.9286 2.4588 2.6903 1.5423 2.1766 2.2002 1.1168 1.5330 2.1776 2.1866 2.1716
H9 2.1001 2.4325 2.7564 2.5726 2.1607 3.0793 2.4869 1.1168 2.1677 3.0901 2.4971 2.5171
C10 2.4074 3.2099 3.8263 4.1229 2.5634 2.7842 2.8669 1.5330 2.1677 1.1015 1.1021 1.1002
H11 2.6885 3.4541 4.0983 4.6144 2.8105 2.5796 3.2227 2.1776 3.0901 1.1015 1.7923 1.7816
H12 3.3740 4.0687 4.2106 4.3863 2.8492 3.1661 2.7106 2.1866 2.4971 1.1021 1.7923 1.7853
H13 2.6377 3.5732 4.6199 4.8267 3.5105 3.7836 3.8698 2.1716 2.5171 1.1002 1.7816 1.7853
Maximum atom distance is 4.8267Å between atoms H4 and H13.
picture of Propylene glycol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C8 C5 109.161 O1 C8 C10 108.301
O3 C5 C8 110.484 C5 C8 C10 112.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C8 H9 110.060 H2 O1 C8 104.180
O3 C5 H6 105.183 O3 C5 H7 111.532
H4 O3 C5 106.756 C5 C8 H9 107.616
H6 C5 H7 108.527 H6 C5 C8 109.693
H7 C5 C8 111.219 C8 C10 H11 110.424
C8 C10 H12 111.099 C8 C10 H13 110.026
H9 C8 C10 108.765 H11 C10 H12 108.855
H11 C10 H13 108.032 H12 C10 H13 108.323

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