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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/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0421 1.1503 -0.3417   0.0757 1.1426 -0.3611
C2 1.2753 0.4977 0.2213   -1.2618 0.5368 0.2068
C3 -1.3093 0.3947 0.2623   1.3187 0.3624 0.2617
H4 -0.0450 1.0701 -1.4504   0.0811 1.0434 -1.4682
H5 -0.0550 2.2290 -0.0689   0.1177 2.2251 -0.1066
O6 1.2436 -0.9601 -0.1762   -1.2692 -0.9278 -0.1657
O7 -1.3575 -1.0328 -0.1036   1.3285 -1.0720 -0.0796
H8 1.8130 -1.4060 0.5728   -1.8541 -1.3448 0.5881
H9 -0.3130 -1.2473 -0.0730   0.2783 -1.2566 -0.0503
H10 2.1928 0.9889 -0.2003   -2.1633 1.0462 -0.2275
H11 1.3039 0.6046 1.3364   -1.2921 0.6637 1.3197
H12 -1.2838 0.5612 1.3821   1.2931 0.5488 1.3784
H13 -2.2446 0.8864 -0.1112   2.2690 0.8213 -0.1157
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5743 1.5942 1.1116 1.1128 2.4767 2.5599 3.2882 2.4277 2.2451 2.2193 2.2046 2.2302
C2 1.5743 2.5869 2.2057 2.2026 1.5113 3.0626 2.0091 2.3778 1.1229 1.1205 2.8107 3.5568
C3 1.5942 2.5869 2.2334 2.2467 2.9231 1.4744 3.6177 1.9496 3.5821 2.8331 1.1324 1.1207
H4 1.1116 2.2057 2.2334 1.8033 2.7213 2.8212 3.6982 2.7091 2.5645 3.1308 3.1331 2.5818
H5 1.1128 2.2026 2.2467 1.8033 3.4450 3.5125 4.1369 3.4858 2.5705 2.5416 2.5292 2.5688
O6 2.4767 1.5113 2.9231 2.7213 3.4450 2.6031 1.0412 1.5862 2.1680 2.1771 3.3362 3.9473
O7 2.5599 3.0626 1.4744 2.8212 3.5125 2.6031 3.2633 1.0667 4.0867 3.4406 2.1803 2.1143
H8 3.2882 2.0091 3.6177 3.6982 4.1369 1.0412 3.2633 2.2276 2.5451 2.2101 3.7570 4.7103
H9 2.4277 2.3778 1.9496 2.7091 3.4858 1.5862 1.0667 2.2276 3.3609 2.8338 2.5160 2.8783
H10 2.2451 1.1229 3.5821 2.5645 2.5705 2.1680 4.0867 2.5451 3.3609 1.8164 3.8436 4.4395
H11 2.2193 1.1205 2.8331 3.1308 2.5416 2.1771 3.4406 2.2101 2.8338 1.8164 2.5885 3.8427
H12 2.2046 2.8107 1.1324 3.1331 2.5292 3.3362 2.1803 3.7570 2.5160 3.8436 2.5885 1.8052
H13 2.2302 3.5568 1.1207 2.5818 2.5688 3.9473 2.1143 4.7103 2.8783 4.4395 3.8427 1.8052
Maximum atom distance is 4.7103Å 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 106.751 C1 C3 O7 113.009
C2 C1 C3 109.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 111.597 C1 C2 H11 109.738
C1 C3 H12 106.682 C1 C3 H13 109.220
C2 C1 H4 109.208 C2 C1 H5 108.899
C2 O6 H8 102.261 C3 C1 H4 109.975
C3 C1 H5 110.936 C3 O7 H9 98.944
H4 C1 H5 108.329 O6 C2 H10 109.897
O6 C2 H11 110.755 O7 C3 H12 112.861
O7 C3 H13 108.346 H10 C2 H11 108.122
H12 C3 H13 106.486

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