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Geometry for C3H8O2 (Propylene glycol) 1A C1

1910171554
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N

B1B95/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.2952 1.3695 -0.1467   0.2520 1.3800 -0.1280
H2 0.7010 1.4379 -0.2248   -0.7452 1.4171 -0.2148
O3 1.9042 -0.0570 -0.0350   -1.9009 -0.1180 -0.0537
H4 2.1602 -0.1050 0.9226   -2.1640 -0.1857 0.9008
C5 0.6549 -0.8144 -0.1937   -0.6264 -0.8328 -0.2094
H6 0.5201 -0.9039 -1.2722   -0.4789 -0.9050 -1.2875
H7 0.7060 -1.8095 0.2599   -0.6494 -1.8343 0.2322
C8 -0.4777 0.0350 0.3804   0.4728 0.0458 0.3853
H9 -0.4055 0.0209 1.4818   0.3912 0.0163 1.4857
C10 -1.8450 -0.4594 -0.0549   1.8593 -0.3989 -0.0428
H11 -1.8925 -0.4566 -1.1468   1.9167 -0.3816 -1.1340
H12 -2.0396 -1.4681 0.3204   2.0831 -1.4052 0.3227
H13 -2.6151 0.2167 0.3220   2.6037 0.2972 0.3492
Atom - Atom Distances (Å)
  O1 H2 O3 H4 C5 H6 H7 C8 H9 C10 H11 H12 H13
O1 1.0016 2.6238 3.0572 2.3821 2.6646 3.3577 1.4465 2.1173 2.3990 2.6243 3.3636 2.6326
H2 1.0016 1.9282 2.4138 2.2530 2.5717 3.2834 1.9297 2.4789 3.1798 3.3416 4.0315 3.5759
O3 2.6238 1.9282 0.9925 1.4695 2.0405 2.1433 2.4195 2.7643 3.7707 3.9763 4.2037 4.5416
H4 3.0572 2.4138 0.9925 2.0039 2.8541 2.3365 2.6967 2.6290 4.1380 4.5641 4.4564 4.8237
C5 2.3821 2.2530 1.4695 2.0039 1.0905 1.0948 1.5277 2.1516 2.5288 2.7433 2.8199 3.4673
H6 2.6646 2.5717 2.0405 2.8541 1.0905 1.7894 2.1467 3.0490 2.6968 2.4569 3.0670 3.6914
H7 3.3577 3.2834 2.1433 2.3365 1.0948 1.7894 2.1949 2.4655 2.9034 3.2499 2.7674 3.8909
C8 1.4465 1.9297 2.4195 2.6967 1.5277 2.1467 2.1949 1.1038 1.5177 2.1392 2.1685 2.1460
H9 2.1173 2.4789 2.7643 2.6290 2.1516 3.0490 2.4655 1.1038 2.1596 3.0575 2.4972 2.5031
C10 2.3990 3.1798 3.7707 4.1380 2.5288 2.6968 2.9034 1.5177 2.1596 1.0929 1.0937 1.0919
H11 2.6243 3.3416 3.9763 4.5641 2.7433 2.4569 3.2499 2.1392 3.0575 1.0929 1.7881 1.7700
H12 3.3636 4.0315 4.2037 4.4564 2.8199 3.0670 2.7674 2.1685 2.4972 1.0937 1.7881 1.7804
H13 2.6326 3.5759 4.5416 4.8237 3.4673 3.6914 3.8909 2.1460 2.5031 1.0919 1.7700 1.7804
Maximum atom distance is 4.8237Å between atoms H4 and H13.
picture of Propylene glycol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C8 C5 106.408 O1 C8 C10 108.037
O3 C5 C8 107.643 C5 C8 C10 112.272
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C8 H9 111.540 H2 O1 C8 102.524
O3 C5 H6 104.727 O3 C5 H7 112.582
H4 O3 C5 107.376 C5 C8 H9 108.632
H6 C5 H7 109.935 H6 C5 C8 109.006
H7 C5 C8 112.596 C8 C10 H11 108.962
C8 C10 H12 111.239 C8 C10 H13 109.554
H9 C8 C10 109.931 H11 C10 H12 109.719
H11 C10 H13 108.217 H12 C10 H13 109.095

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