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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

BLYP/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0372 1.0555 -0.3478   0.0657 1.0486 -0.3641
C2 1.2815 0.4864 0.1929   -1.2686 0.5228 0.1821
C3 -1.2863 0.4016 0.2833   1.2958 0.3721 0.2803
H4 -0.0739 0.9133 -1.4492   0.1010 0.8883 -1.4630
H5 -0.0440 2.1504 -0.1516   0.1009 2.1458 -0.1848
O6 1.3195 -0.9350 -0.1140   -1.3433 -0.9017 -0.1028
O7 -1.4701 -0.9583 -0.1200   1.4447 -0.9983 -0.1014
H8 2.0777 -1.3247 0.3664   -2.1126 -1.2638 0.3816
H9 -0.5734 -1.3617 -0.0576   0.5375 -1.3770 -0.0350
H10 2.1523 1.0056 -0.2717   -2.1246 1.0575 -0.2927
H11 1.3382 0.6491 1.2963   -1.3234 0.7041 1.2827
H12 -1.2209 0.5019 1.4001   1.2307 0.4914 1.3953
H13 -2.1986 0.9515 -0.0315   2.2229 0.8928 -0.0407
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5347 1.5447 1.1112 1.1124 2.4202 2.4820 3.2632 2.4928 2.1914 2.1817 2.1824 2.1869
C2 1.5347 2.5707 2.1717 2.1551 1.4547 3.1235 1.9860 2.6303 1.1153 1.1167 2.7784 3.5181
C3 1.5447 2.5707 2.1756 2.1887 2.9554 1.4303 3.7820 1.9323 3.5351 2.8240 1.1232 1.1107
H4 1.1112 2.1717 2.1756 1.7931 2.6722 2.6868 3.5965 2.7132 2.5202 3.0987 3.0990 2.5545
H5 1.1124 2.1551 2.1887 1.7931 3.3734 3.4203 4.1044 3.5530 2.4797 2.5021 2.5515 2.4686
O6 2.4202 1.4547 2.9554 2.6722 3.3734 2.7897 0.9785 1.9412 2.1177 2.1210 3.2880 3.9928
O7 2.4820 3.1235 1.4303 2.6868 3.4203 2.7897 3.5997 0.9852 4.1234 3.5321 2.1225 2.0459
H8 3.2632 1.9860 3.7820 3.5965 4.1044 0.9785 3.5997 2.6850 2.4173 2.3038 3.9097 4.8606
H9 2.4928 2.6303 1.9323 2.7132 3.5530 1.9412 0.9852 2.6850 3.6166 3.0871 2.4530 2.8271
H10 2.1914 1.1153 3.5351 2.5202 2.4797 2.1177 4.1234 2.4173 3.6166 1.8024 3.7984 4.3579
H11 2.1817 1.1167 2.8240 3.0987 2.5021 2.1210 3.5321 2.3038 3.0871 1.8024 2.5654 3.7899
H12 2.1824 2.7784 1.1232 3.0990 2.5515 3.2880 2.1225 3.9097 2.4530 3.7984 2.5654 1.7909
H13 2.1869 3.5181 1.1107 2.5545 2.4686 3.9928 2.0459 4.8606 2.8271 4.3579 3.7899 1.7909
Maximum atom distance is 4.8606Å 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 108.084 C1 C3 O7 113.028
C2 C1 C3 113.197
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.581 C1 C2 H11 109.741
C1 C3 H12 108.750 C1 C3 H13 109.804
C2 C1 H4 109.283 C2 C1 H5 107.942
C2 O6 H8 107.807 C3 C1 H4 108.913
C3 C1 H5 109.854 C3 O7 H9 104.740
H4 C1 H5 107.494 O6 C2 H10 110.280
O6 C2 H11 110.456 O7 C3 H12 111.885
O7 C3 H13 106.569 H10 C2 H11 107.708
H12 C3 H13 106.583

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