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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

MP2/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.4189 1.4162 0.0709   -0.3672 1.4298 0.0845
H2 0.2569 1.4065 1.0186   -0.2046 1.4054 1.0319
O3 -1.9776 -0.0639 0.0084   1.9740 -0.1357 0.0049
H4 -1.9789 0.2628 -0.8945   1.9862 0.1992 -0.8949
C5 -0.7396 -0.7249 0.1935   0.7131 -0.7530 0.1858
H6 -0.6267 -0.8500 1.2769   0.5969 -0.8839 1.2682
H7 -0.7394 -1.7272 -0.2599   0.6759 -1.7504 -0.2769
C8 0.4533 0.0583 -0.3456   -0.4512 0.0779 -0.3444
H9 0.3712 0.1060 -1.4391   -0.3688 0.1327 -1.4375
C10 1.7683 -0.6144 0.0306   -1.7894 -0.5501 0.0275
H11 1.8710 -0.6503 1.1208   -1.8921 -0.5923 1.1175
H12 1.8176 -1.6379 -0.3543   -1.8762 -1.5676 -0.3667
H13 2.6061 -0.0428 -0.3739   -2.6064 0.0552 -0.3705
Atom - Atom Distances (Å)
  O1 H2 O3 H4 C5 H6 H7 C8 H9 C10 H11 H12 H13
O1 0.9615 2.8174 2.8306 2.4375 2.7719 3.3663 1.4207 1.9997 2.4383 2.7351 3.3860 2.6666
H2 0.9615 2.8593 3.1571 2.4933 2.4371 3.5280 1.9280 2.7829 2.7100 2.6165 3.6864 3.0917
O3 2.8174 2.8593 0.9602 1.4155 2.0129 2.0908 2.4595 2.7642 3.7861 4.0488 4.1246 4.5997
H4 2.8306 3.1571 0.9602 1.9223 2.7896 2.4288 2.5017 2.4175 3.9581 4.4404 4.2800 4.6247
C5 2.4375 2.4933 1.4155 1.9223 1.0965 1.1001 1.5255 2.1424 2.5156 2.7714 2.7701 3.4614
H6 2.7719 2.4371 2.0129 2.7896 1.0965 1.7732 2.1504 3.0474 2.7101 2.5105 3.0425 3.7186
H7 3.3663 3.5280 2.0908 2.4288 1.1001 1.7732 2.1489 2.4463 2.7588 3.1432 2.5603 3.7473
C8 1.4207 1.9280 2.4595 2.5017 1.5255 2.1504 2.1489 1.0976 1.5242 2.1592 2.1769 2.1554
H9 1.9997 2.7829 2.7642 2.4175 2.1424 3.0474 2.4463 1.0976 2.1519 3.0617 2.5120 2.4802
C10 2.4383 2.7100 3.7861 3.9581 2.5156 2.7101 2.7588 1.5242 2.1519 1.0956 1.0947 1.0919
H11 2.7351 2.6165 4.0488 4.4404 2.7714 2.5105 3.1432 2.1592 3.0617 1.0956 1.7760 1.7730
H12 3.3860 3.6864 4.1246 4.2800 2.7701 3.0425 2.5603 2.1769 2.5120 1.0947 1.7760 1.7794
H13 2.6666 3.0917 4.5997 4.6247 3.4614 3.7186 3.7473 2.1554 2.4802 1.0919 1.7730 1.7794
Maximum atom distance is 4.6247Å 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 111.605 O1 C8 C10 111.734
O3 C5 C8 113.448 C5 C8 C10 111.151
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C8 H9 104.403 H2 O1 C8 106.463
O3 C5 H6 105.817 O3 C5 H7 111.823
H4 O3 C5 106.447 C5 C8 H9 108.417
H6 C5 H7 107.657 H6 C5 C8 109.102
H7 C5 C8 108.780 C8 C10 H11 109.934
C8 C10 H12 111.395 C8 C10 H13 109.852
H9 C8 C10 109.241 H11 C10 H12 108.359
H11 C10 H13 108.291 H12 C10 H13 108.940

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