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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

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0223 0.9992 -0.3635   0.0454 0.9932 -0.3775
C2 1.2919 0.4674 0.1760   -1.2806 0.4997 0.1696
C3 -1.2521 0.4075 0.3166   1.2613 0.3827 0.3107
H4 -0.0765 0.7803 -1.4230   0.0941 0.7583 -1.4338
H5 -0.0263 2.0794 -0.2503   0.0745 2.0745 -0.2794
O6 1.3655 -0.9233 -0.0784   -1.3866 -0.8923 -0.0653
O7 -1.5685 -0.8825 -0.1395   1.5475 -0.9206 -0.1272
H8 2.1602 -1.2824 0.2762   -2.1893 -1.2278 0.2943
H9 -0.7907 -1.4154 -0.1010   0.7575 -1.4347 -0.0813
H10 2.1280 0.9796 -0.2903   -2.1047 1.0246 -0.3038
H11 1.3480 0.6431 1.2467   -1.3322 0.6917 1.2377
H12 -1.1038 0.3978 1.3945   1.1133 0.3915 1.3888
H13 -2.1196 1.0200 0.1155   2.1428 0.9719 0.1010
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5169 1.5247 1.0832 1.0862 2.3882 2.4458 3.2215 2.5475 2.1516 2.1442 2.1499 2.1514
C2 1.5169 2.5486 2.1278 2.1255 1.4157 3.1786 1.9559 2.8211 1.0857 1.0865 2.6887 3.4565
C3 1.5247 2.5486 2.1324 2.1492 2.9629 1.4044 3.8080 1.9262 3.4814 2.7715 1.0882 1.0808
H4 1.0832 2.1278 2.1324 1.7509 2.6057 2.5765 3.4849 2.6606 2.4865 3.0291 3.0233 2.5688
H5 1.0862 2.1255 2.1492 1.7509 3.3141 3.3412 4.0447 3.5806 2.4191 2.4885 2.5873 2.3745
O6 2.3882 1.4157 2.9629 2.6057 3.3141 2.9350 0.9414 2.2117 2.0609 2.0518 3.1642 3.9950
O7 2.4458 3.1786 1.4044 2.5765 3.3412 2.9350 3.7731 0.9437 4.1418 3.5715 2.0514 1.9970
H8 3.2215 1.9559 3.8080 3.4849 4.0447 0.9414 3.7731 2.9779 2.3320 2.3041 3.8376 4.8624
H9 2.5475 2.8211 1.9262 2.6606 3.5806 2.2117 0.9437 2.9779 3.7803 3.2601 2.3712 2.7828
H10 2.1516 1.0857 3.4814 2.4865 2.4191 2.0609 4.1418 2.3320 3.7803 1.7561 3.6907 4.2671
H11 2.1442 1.0865 2.7715 3.0291 2.4885 2.0518 3.5715 2.3041 3.2601 1.7561 2.4685 3.6669
H12 2.1499 2.6887 1.0882 3.0233 2.5873 3.1642 2.0514 3.8376 2.3712 3.6907 2.4685 1.7478
H13 2.1514 3.4565 1.0808 2.5688 2.3745 3.9950 1.9970 4.8624 2.7828 4.2671 3.6669 1.7478
Maximum atom distance is 4.8624Å 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 108.997 C1 C3 O7 113.163
C2 C1 C3 113.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.427 C1 C2 H11 109.790
C1 C3 H12 109.597 C1 C3 H13 110.152
C2 C1 H4 108.687 C2 C1 H5 108.345
C2 O6 H8 110.540 C3 C1 H4 108.512
C3 C1 H5 109.662 C3 O7 H9 108.649
H4 C1 H5 107.622 O6 C2 H10 110.256
O6 C2 H11 109.470 O7 C3 H12 110.131
O7 C3 H13 106.216 H10 C2 H11 107.885
H12 C3 H13 107.382

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