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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/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0398 1.0807 -0.3536   0.0707 1.0734 -0.3707
C2 1.2694 0.5010 0.1930   -1.2555 0.5390 0.1813
C3 -1.2699 0.4061 0.2924   1.2799 0.3754 0.2896
H4 -0.0811 0.9094 -1.4341   0.1098 0.8836 -1.4481
H5 -0.0499 2.1613 -0.1664   0.1103 2.1562 -0.2008
O6 1.2480 -0.9453 -0.1077   -1.2735 -0.9120 -0.0962
O7 -1.4037 -0.9770 -0.1194   1.3763 -1.0174 -0.0997
H8 1.9924 -1.3905 0.3754   -2.0312 -1.3285 0.3918
H9 -0.4609 -1.3258 -0.1143   0.4241 -1.3397 -0.0918
H10 2.1364 0.9800 -0.2807   -2.1077 1.0343 -0.3025
H11 1.3198 0.6725 1.2781   -1.3037 0.7292 1.2634
H12 -1.1890 0.5200 1.3900   1.1995 0.5091 1.3850
H13 -2.1810 0.9253 -0.0223   2.2059 0.8640 -0.0308
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5326 1.5445 1.0947 1.0968 2.4133 2.4798 3.2815 2.4547 2.1798 2.1628 2.1622 2.1722
C2 1.5326 2.5430 2.1536 2.1510 1.4774 3.0705 2.0332 2.5348 1.0980 1.0997 2.7344 3.4831
C3 1.5445 2.5430 2.1557 2.1863 2.8856 1.4494 3.7253 1.9544 3.5016 2.7837 1.1064 1.0949
H4 1.0947 2.1536 2.1557 1.7819 2.6392 2.6526 3.5865 2.6233 2.5005 3.0617 3.0585 2.5304
H5 1.0968 2.1510 2.1863 1.7819 3.3674 3.4183 4.1328 3.5116 2.4877 2.4858 2.5326 2.4679
O6 2.4133 1.4774 2.8856 2.6392 3.3674 2.6520 0.9928 1.7507 2.1275 2.1314 3.2139 3.9071
O7 2.4798 3.0705 1.4494 2.6526 3.4183 2.6520 3.4568 1.0053 4.0483 3.4772 2.1367 2.0573
H8 3.2815 2.0332 3.7253 3.5865 4.1328 0.9928 3.4568 2.5025 2.4639 2.3502 3.8472 4.7895
H9 2.4547 2.5348 1.9544 2.6233 3.5116 1.7507 1.0053 2.5025 3.4771 3.0170 2.4900 2.8346
H10 2.1798 1.0980 3.5016 2.5005 2.4877 2.1275 4.0483 2.4639 3.4771 1.7865 3.7498 4.3255
H11 2.1628 1.0997 2.7837 3.0617 2.4858 2.1314 3.4772 2.3502 3.0170 1.7865 2.5158 3.7431
H12 2.1622 2.7344 1.1064 3.0585 2.5326 3.2139 2.1367 3.8472 2.4900 3.7498 2.5158 1.7729
H13 2.1722 3.4831 1.0949 2.5304 2.4679 3.9071 2.0573 4.7895 2.8346 4.3255 3.7431 1.7729
Maximum atom distance is 4.7895Å 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 106.578 C1 C3 O7 111.808
C2 C1 C3 111.468
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.831 C1 C2 H11 109.390
C1 C3 H12 108.164 C1 C3 H13 109.597
C2 C1 H4 108.964 C2 C1 H5 108.642
C2 O6 H8 109.212 C3 C1 H4 108.328
C3 C1 H5 110.589 C3 O7 H9 104.066
H4 C1 H5 108.800 O6 C2 H10 110.533
O6 C2 H11 110.744 O7 C3 H12 112.757
O7 C3 H13 107.098 H10 C2 H11 108.755
H12 C3 H13 107.293

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