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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

MP2=FULL/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0258 1.1124 -0.3452   0.0572 1.1056 -0.3628
C2 1.2934 0.4681 0.1976   -1.2804 0.5066 0.1866
C3 -1.2854 0.4087 0.2836   1.2955 0.3776 0.2806
H4 -0.0557 1.0122 -1.4462   0.0869 0.9870 -1.4619
H5 -0.0295 2.1899 -0.0964   0.0901 2.1864 -0.1310
O6 1.2488 -0.9596 -0.1348   -1.2745 -0.9269 -0.1230
O7 -1.4310 -0.9828 -0.1222   1.4036 -1.0237 -0.1027
H8 1.9971 -1.3436 0.4318   -2.0344 -1.2810 0.4476
H9 -0.4656 -1.2959 -0.0532   0.4298 -1.3089 -0.0314
H10 2.1858 0.9603 -0.2567   -2.1579 1.0159 -0.2779
H11 1.3530 0.6221 1.3006   -1.3384 0.6798 1.2868
H12 -1.2163 0.5115 1.3954   1.2267 0.5000 1.3905
H13 -2.2047 0.9479 -0.0347   2.2300 0.8861 -0.0437
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5652 1.5739 1.1059 1.1059 2.4417 2.5326 3.2753 2.4654 2.2185 2.2023 2.1928 2.2070
C2 1.5652 2.5809 2.1950 2.1911 1.4666 3.1031 1.9576 2.5037 1.1158 1.1153 2.7812 3.5384
C3 1.5739 2.5809 2.2065 2.2123 2.9103 1.4568 3.7239 1.9212 3.5560 2.8357 1.1187 1.1122
H4 1.1059 2.1950 2.2065 1.7916 2.7036 2.7612 3.6456 2.7268 2.5380 3.1115 3.1101 2.5719
H5 1.1059 2.1911 2.2123 1.7916 3.3992 3.4685 4.1075 3.5132 2.5387 2.5141 2.5398 2.5055
O6 2.4417 1.4666 2.9103 2.7036 3.3992 2.6799 1.0141 1.7490 2.1398 2.1385 3.2531 3.9465
O7 2.5326 3.1031 1.4568 2.7612 3.4685 2.6799 3.4912 1.0172 4.1079 3.5144 2.1407 2.0818
H8 3.2753 1.9576 3.7239 3.6456 4.1075 1.0141 3.4912 2.5105 2.4119 2.2436 3.8335 4.8087
H9 2.4654 2.5037 1.9212 2.7268 3.5132 1.7490 1.0172 2.5105 3.4873 2.9697 2.4349 2.8389
H10 2.2185 1.1158 3.5560 2.5380 2.5387 2.1398 4.1079 2.4119 3.4873 1.7980 3.8085 4.3961
H11 2.2023 1.1153 2.8357 3.1115 2.5141 2.1385 3.5144 2.2436 2.9697 1.7980 2.5734 3.8140
H12 2.1928 2.7812 1.1187 3.1101 2.5398 3.2531 2.1407 3.8335 2.4349 3.8085 2.5734 1.7924
H13 2.2070 3.5384 1.1122 2.5719 2.5055 3.9465 2.0818 4.8087 2.8389 4.3961 3.8140 1.7924
Maximum atom distance is 4.8087Å 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 107.248 C1 C3 O7 113.309
C2 C1 C3 110.605
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.567 C1 C2 H11 109.342
C1 C3 H12 107.852 C1 C3 H13 109.292
C2 C1 H4 109.313 C2 C1 H5 109.017
C2 O6 H8 102.682 C3 C1 H4 109.610
C3 C1 H5 110.059 C3 O7 H9 100.385
H4 C1 H5 108.192 O6 C2 H10 111.186
O6 C2 H11 111.116 O7 C3 H12 111.766
O7 C3 H13 107.500 H10 C2 H11 107.394
H12 C3 H13 106.918

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