return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H8O2 (Propylene glycol) 1A C1

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

mPW1PW91/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.4051 1.3699 -0.1558   0.3666 1.3826 -0.1388
H2 0.5358 1.5896 -0.1810   -0.5799 1.5749 -0.1731
O3 1.9279 -0.0549 -0.0030   -1.9253 -0.1111 -0.0265
H4 2.1344 -0.1168 0.9350   -2.1409 -0.1877 0.9084
C5 0.7062 -0.7440 -0.2239   -0.6815 -0.7622 -0.2389
H6 0.5995 -0.8200 -1.3096   -0.5599 -0.8250 -1.3239
H7 0.7309 -1.7607 0.1905   -0.6812 -1.7829 0.1661
C8 -0.4626 0.0523 0.3419   0.4569 0.0626 0.3479
H9 -0.3653 0.0582 1.4446   0.3466 0.0555 1.4493
C10 -1.8060 -0.5434 -0.0259   1.8213 -0.4902 -0.0092
H11 -1.9151 -0.5878 -1.1126   1.9443 -0.5213 -1.0949
H12 -1.9169 -1.5514 0.3825   1.9569 -1.4983 0.3915
H13 -2.6111 0.0789 0.3690   2.6032 0.1516 0.4008
Atom - Atom Distances (Å)
  O1 H2 O3 H4 C5 H6 H7 C8 H9 C10 H11 H12 H13
O1 0.9665 2.7380 3.1384 2.3893 2.6714 3.3483 1.4097 2.0697 2.3749 2.6510 3.3331 2.6093
H2 0.9665 2.1619 2.5909 2.3402 2.6616 3.3764 1.9061 2.4082 3.1714 3.4081 4.0248 3.5337
O3 2.7380 2.1619 0.9625 1.4199 2.0142 2.0929 2.4177 2.7143 3.7658 4.0353 4.1438 4.5562
H4 3.1384 2.5909 0.9625 1.9433 2.8087 2.2862 2.6693 2.5572 4.0783 4.5621 4.3332 4.7832
C5 2.3893 2.3402 1.4199 1.9433 1.0935 1.0981 1.5234 2.1391 2.5280 2.7722 2.8108 3.4689
H6 2.6714 2.6616 2.0142 2.8087 1.0935 1.7755 2.1486 3.0475 2.7406 2.5329 3.1193 3.7327
H7 3.3483 3.3764 2.0929 2.2862 1.0981 1.7755 2.1759 2.4663 2.8221 3.1741 2.6630 3.8190
C8 1.4097 1.9061 2.4177 2.6693 1.5234 2.1486 2.1759 1.1070 1.5149 2.1528 2.1653 2.1488
H9 2.0697 2.4082 2.7143 2.5572 2.1391 3.0475 2.4663 1.1070 2.1447 3.0591 2.4751 2.4901
C10 2.3749 3.1714 3.7658 4.0783 2.5280 2.7406 2.8221 1.5149 2.1447 1.0930 1.0933 1.0915
H11 2.6510 3.4081 4.0353 4.5621 2.7722 2.5329 3.1741 2.1528 3.0591 1.0930 1.7787 1.7674
H12 3.3331 4.0248 4.1438 4.3332 2.8108 3.1193 2.6630 2.1653 2.4751 1.0933 1.7787 1.7720
H13 2.6093 3.5337 4.5562 4.7832 3.4689 3.7327 3.8190 2.1488 2.4901 1.0915 1.7674 1.7720
Maximum atom distance is 4.7832Å 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 109.036 O1 C8 C10 108.542
O3 C5 C8 110.406 C5 C8 C10 112.625
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C8 H9 110.068 H2 O1 C8 105.146
O3 C5 H6 105.792 O3 C5 H7 111.797
H4 O3 C5 107.757 C5 C8 H9 107.778
H6 C5 H7 108.212 H6 C5 C8 109.278
H7 C5 C8 111.163 C8 C10 H11 110.233
C8 C10 H12 111.211 C8 C10 H13 110.003
H9 C8 C10 108.779 H11 C10 H12 108.894
H11 C10 H13 108.015 H12 C10 H13 108.404

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