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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

wB97X-D/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0255 1.0193 -0.3534   0.0004 1.0146 -0.3675
C2 1.2954 0.4735 0.1742   1.3066 0.4435 0.1699
C3 -1.2650 0.4055 0.3062   -1.2549 0.4410 0.2984
H4 -0.0831 0.8689 -1.4374   -0.0594 0.8507 -1.4493
H5 -0.0282 2.1011 -0.1721   0.0243 2.0985 -0.2011
O6 1.3628 -0.9319 -0.0895   1.3393 -0.9666 -0.0743
O7 -1.5556 -0.9068 -0.1339   -1.5775 -0.8696 -0.1241
H8 2.1393 -1.3064 0.3345   2.1056 -1.3544 0.3561
H9 -0.7284 -1.4065 -0.1077   -0.7631 -1.3893 -0.0895
H10 2.1405 0.9767 -0.3131   2.1646 0.9187 -0.3228
H11 1.3677 0.6509 1.2568   1.3817 0.6339 1.2501
H12 -1.1481 0.4312 1.4027   -1.1389 0.4790 1.3946
H13 -2.1471 1.0044 0.0613   -2.1215 1.0583 0.0438
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5235 1.5324 1.0959 1.0969 2.4091 2.4697 3.2509 2.5375 2.1668 2.1609 2.1656 2.1618
C2 1.5235 2.5647 2.1573 2.1263 1.4315 3.1825 1.9763 2.7767 1.0976 1.0994 2.7353 3.4850
C3 1.5324 2.5647 2.1568 2.1525 2.9749 1.4143 3.8106 1.9346 3.5082 2.8098 1.1030 1.0940
H4 1.0959 2.1573 2.1568 1.7670 2.6739 2.6496 3.5791 2.7133 2.4940 3.0677 3.0646 2.5543
H5 1.0969 2.1263 2.1525 1.7670 3.3377 3.3737 4.0701 3.5774 2.4470 2.4685 2.5540 2.3972
O6 2.4091 1.4315 2.9749 2.6739 3.3377 2.9188 0.9607 2.1445 2.0730 2.0779 3.2232 4.0114
O7 2.4697 3.1825 1.4143 2.6496 3.3737 2.9188 3.7458 0.9667 4.1522 3.5925 2.0779 2.0102
H8 3.2509 1.9763 3.8106 3.5791 4.0701 0.9607 3.7458 2.9033 2.3731 2.2971 3.8687 4.8772
H9 2.5375 2.7767 1.9346 2.7133 3.5774 2.1445 0.9667 2.9033 3.7353 3.2386 2.4155 2.8024
H10 2.1668 1.0976 3.5082 2.4940 2.4470 2.0730 4.1522 2.3731 3.7353 1.7799 3.7492 4.3040
H11 2.1609 1.0994 2.8098 3.0677 2.4685 2.0779 3.5925 2.2971 3.2386 1.7799 2.5296 3.7293
H12 2.1656 2.7353 1.1030 3.0646 2.5540 3.2232 2.0779 3.8687 2.4155 3.7492 2.5296 1.7680
H13 2.1618 3.4850 1.0940 2.5543 2.3972 4.0114 2.0102 4.8772 2.8024 4.3040 3.7293 1.7680
Maximum atom distance is 4.8772Å 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 109.189 C1 C3 O7 113.821
C2 C1 C3 114.126
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.462 C1 C2 H11 109.889
C1 C3 H12 109.442 C1 C3 H13 109.666
C2 C1 H4 109.812 C2 C1 H5 107.351
C2 O6 H8 109.841 C3 C1 H4 109.167
C3 C1 H5 108.778 C3 O7 H9 107.180
H4 C1 H5 107.379 O6 C2 H10 109.393
O6 C2 H11 109.677 O7 C3 H12 110.655
O7 C3 H13 105.824 H10 C2 H11 108.215
H12 C3 H13 107.173

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