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 (1,3-Propanediol) 1A C1

1910171554
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0177 1.0758 -0.3553   -0.0527 -1.0790 -0.3419
C2 1.3133 0.4916 0.1677   1.2966 -0.5320 0.1745
C3 -1.2621 0.4318 0.3211   -1.2755 -0.3865 0.3257
H4 -0.0859 0.9248 -1.4465   -0.1157 -0.9394 -1.4349
H5 -0.0094 2.1670 -0.1631   -0.0798 -2.1674 -0.1362
O6 1.2667 -0.9768 -0.0575   1.2979 0.9342 -0.0689
O7 -1.4997 -0.9387 -0.1470   -1.4683 0.9851 -0.1595
H8 2.1015 -1.4117 0.2250   2.1463 1.3453 0.2086
H9 -0.6293 -1.4099 -0.1435   -0.5831 1.4277 -0.1614
H10 2.1741 0.9241 -0.3763   2.1429 -0.9989 -0.3636
H11 1.4297 0.6922 1.2512   1.4063 -0.7227 1.2605
H12 -1.1450 0.4483 1.4259   -1.1592 -0.3931 1.4307
H13 -2.1736 0.9934 0.0628   -2.2048 -0.9213 0.0739
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5448 1.5558 1.1037 1.1080 2.4396 2.5095 3.3190 2.5686 2.1971 2.1961 2.1993 2.1976
C2 1.5448 2.5807 2.1796 2.1600 1.4863 3.1714 2.0609 2.7361 1.1062 1.1080 2.7620 3.5244
C3 1.5558 2.5807 2.1796 2.1942 2.9193 1.4676 3.8369 2.0020 3.5406 2.8598 1.1111 1.1013
H4 1.1037 2.1796 2.1796 1.7877 2.7156 2.6758 3.6108 2.7283 2.5005 3.1030 3.0983 2.5770
H5 1.1080 2.1600 2.1942 1.7877 3.3945 3.4448 4.1730 3.6302 2.5214 2.4992 2.6016 2.4723
O6 2.4396 1.4863 2.9193 2.7156 3.3945 2.7681 0.9828 1.9468 2.1303 2.1271 3.1698 3.9663
O7 2.5095 3.1714 1.4676 2.6758 3.4448 2.7681 3.6511 0.9897 4.1254 3.6326 2.1269 2.0570
H8 3.3190 2.0609 3.8369 3.6108 4.1730 0.9828 3.6511 2.7556 2.4131 2.4353 3.9296 4.9079
H9 2.5686 2.7361 2.0020 2.7283 3.6302 1.9468 0.9897 2.7556 3.6552 3.2563 2.4863 2.8641
H10 2.1971 1.1062 3.5406 2.5005 2.5214 2.1303 4.1254 2.4131 3.6552 1.8045 3.8066 4.3703
H11 2.1961 1.1080 2.8598 3.1030 2.4992 2.1271 3.6326 2.4353 3.2563 1.8045 2.5922 3.8062
H12 2.1993 2.7620 1.1111 3.0983 2.6016 3.1698 2.1269 3.9296 2.4863 3.8066 2.5922 1.7925
H13 2.1976 3.5244 1.1013 2.5770 2.4723 3.9663 2.0570 4.9079 2.8641 4.3703 3.8062 1.7925
Maximum atom distance is 4.9079Å between atoms H8 and H13.
picture of 1,3-Propanediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O6 107.176 C1 C3 O7 112.170
C2 C1 C3 112.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.862 C1 C2 H11 110.677
C1 C3 H12 109.989 C1 C3 H13 110.421
C2 C1 H4 109.641 C2 C1 H5 107.890
C2 O6 H8 111.536 C3 C1 H4 108.892
C3 C1 H5 109.772 C3 O7 H9 107.521
H4 C1 H5 107.861 O6 C2 H10 109.640
O6 C2 H11 109.283 O7 C3 H12 110.371
O7 C3 H13 105.509 H10 C2 H11 109.169
H12 C3 H13 108.230

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