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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/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0264 1.0730 -0.3491   0.0547 1.0666 -0.3651
C2 1.3062 0.4969 0.1636   -1.2930 0.5331 0.1543
C3 -1.2658 0.4258 0.3175   1.2761 0.3975 0.3129
H4 -0.0941 0.9298 -1.4359   0.1198 0.9054 -1.4495
H5 -0.0227 2.1575 -0.1557   0.0790 2.1536 -0.1879
O6 1.2709 -0.9702 -0.0568   -1.2957 -0.9375 -0.0441
O7 -1.4846 -0.9454 -0.1464   1.4597 -0.9858 -0.1301
H8 2.0986 -1.4000 0.2377   -2.1346 -1.3412 0.2556
H9 -0.6104 -1.4000 -0.1439   0.5739 -1.4174 -0.1221
H10 2.1563 0.9337 -0.3822   -2.1309 0.9837 -0.3992
H11 1.4279 0.7004 1.2403   -1.4105 0.7559 1.2276
H12 -1.1559 0.4491 1.4174   1.1657 0.4400 1.4122
H13 -2.1743 0.9793 0.0554   2.1990 0.9231 0.0438
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5397 1.5489 1.0983 1.1016 2.4378 2.4982 3.3129 2.5493 2.1874 2.1863 2.1876 2.1876
C2 1.5397 2.5776 2.1695 2.1507 1.4840 3.1568 2.0570 2.7141 1.1006 1.1025 2.7634 3.5154
C3 1.5489 2.5776 2.1683 2.1835 2.9196 1.4640 3.8287 1.9941 3.5296 2.8606 1.1056 1.0956
H4 1.0983 2.1695 2.1683 1.7752 2.7157 2.6670 3.6106 2.7137 2.4849 3.0872 3.0822 2.5599
H5 1.1016 2.1507 2.1835 1.7752 3.3861 3.4300 4.1605 3.6058 2.5094 2.4852 2.5841 2.4621
O6 2.4378 1.4840 2.9196 2.7157 3.3861 2.7571 0.9780 1.9318 2.1247 2.1208 3.1744 3.9601
O7 2.4982 3.1568 1.4640 2.6670 3.4300 2.7571 3.6323 0.9854 4.1040 3.6213 2.1208 2.0545
H8 3.3129 2.0570 3.8287 3.6106 4.1605 0.9780 3.6323 2.7357 2.4153 2.4221 3.9245 4.8940
H9 2.5493 2.7141 1.9941 2.7137 3.6058 1.9318 0.9854 2.7357 3.6274 3.2377 2.4808 2.8543
H10 2.1874 1.1006 3.5296 2.4849 2.5094 2.1247 4.1040 2.4153 3.6274 1.7937 3.8005 4.3528
H11 2.1863 1.1025 2.8606 3.0872 2.4852 2.1208 3.6213 2.4221 3.2377 1.7937 2.6020 3.8023
H12 2.1876 2.7634 1.1056 3.0822 2.5841 3.1744 2.1208 3.9245 2.4808 3.8005 2.6020 1.7814
H13 2.1876 3.5154 1.0956 2.5599 2.4621 3.9601 2.0545 4.8940 2.8543 4.3528 3.8023 1.7814
Maximum atom distance is 4.8940Å 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 107.445 C1 C3 O7 111.996
C2 C1 C3 113.136
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.787 C1 C2 H11 110.588
C1 C3 H12 109.865 C1 C3 H13 110.451
C2 C1 H4 109.516 C2 C1 H5 107.874
C2 O6 H8 111.689 C3 C1 H4 108.792
C3 C1 H5 109.782 C3 O7 H9 107.384
H4 C1 H5 107.594 O6 C2 H10 109.699
O6 C2 H11 109.280 O7 C3 H12 110.473
O7 C3 H13 105.868 H10 C2 H11 109.017
H12 C3 H13 108.052

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