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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

B2PLYP=FULLultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0168 1.0364 -0.3570   0.0493 1.0292 -0.3744
C2 1.2824 0.4675 0.1812   -1.2683 0.5090 0.1685
C3 -1.2425 0.4143 0.3088   1.2534 0.3819 0.3066
H4 -0.0687 0.8204 -1.4279   0.0982 0.7936 -1.4412
H5 -0.0132 2.1268 -0.2359   0.0782 2.1211 -0.2717
O6 1.2741 -0.9394 -0.0884   -1.3016 -0.9019 -0.0774
O7 -1.4890 -0.9084 -0.1411   1.4613 -0.9551 -0.1201
H8 2.0705 -1.3384 0.2909   -2.1110 -1.2703 0.3055
H9 -0.6432 -1.3779 -0.0548   0.6014 -1.3974 -0.0291
H10 2.1474 0.9618 -0.2840   -2.1164 1.0211 -0.3084
H11 1.3373 0.6481 1.2649   -1.3213 0.7095 1.2487
H12 -1.1083 0.4382 1.4027   1.1164 0.4283 1.3994
H13 -2.1410 0.9933 0.0812   2.1697 0.9296 0.0726
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5170 1.5273 1.0936 1.0971 2.3754 2.4487 3.2275 2.5125 2.1667 2.1482 2.1555 2.1693
C2 1.5170 2.5287 2.1306 2.1461 1.4325 3.1109 1.9735 2.6775 1.0995 1.0999 2.6849 3.4650
C3 1.5273 2.5287 2.1351 2.1773 2.8850 1.4187 3.7481 1.9244 3.4846 2.7611 1.1023 1.0929
H4 1.0936 2.1306 2.1351 1.7693 2.5873 2.5810 3.4916 2.6548 2.4979 3.0426 3.0396 2.5693
H5 1.0971 2.1461 2.1773 1.7693 3.3287 3.3763 4.0777 3.5654 2.4551 2.5025 2.5954 2.4316
O6 2.3754 1.4325 2.8850 2.5873 3.3287 2.7637 0.9682 1.9670 2.1013 2.0870 3.1300 3.9276
O7 2.4487 3.1109 1.4187 2.5810 3.3763 2.7637 3.6113 0.9712 4.0916 3.5196 2.0836 2.0226
H8 3.2275 1.9735 3.7481 3.4916 4.0777 0.9682 3.6113 2.7359 2.3722 2.3308 3.8076 4.8185
H9 2.5125 2.6775 1.9244 2.6548 3.5654 1.9670 0.9712 2.7359 3.6488 3.1254 2.3746 2.8079
H10 2.1667 1.0995 3.4846 2.4979 2.4551 2.1013 4.0916 2.3722 3.6488 1.7758 3.7039 4.3040
H11 2.1482 1.0999 2.7611 3.0426 2.5025 2.0870 3.5196 2.3308 3.1254 1.7758 2.4585 3.6903
H12 2.1555 2.6849 1.1023 3.0396 2.5954 3.1300 2.0836 3.8076 2.3746 3.7039 2.4585 1.7666
H13 2.1693 3.4650 1.0929 2.5693 2.4316 3.9276 2.0226 4.8185 2.8079 4.3040 3.6903 1.7666
Maximum atom distance is 4.8185Å 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 107.250 C1 C3 O7 112.391
C2 C1 C3 112.322
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.793 C1 C2 H11 109.311
C1 C3 H12 109.037 C1 C3 H13 110.681
C2 C1 H4 108.301 C2 C1 H5 109.314
C2 O6 H8 109.042 C3 C1 H4 107.959
C3 C1 H5 111.061 C3 O7 H9 105.734
H4 C1 H5 107.732 O6 C2 H10 111.496
O6 C2 H11 110.304 O7 C3 H12 110.857
O7 C3 H13 106.561 H10 C2 H11 107.686
H12 C3 H13 107.172

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