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Geometry for C3H8O3 (1,2,3-Propanetriol) 1A C1

1910171554
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 INChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N

B3LYP/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.6232 -0.5229 1.4286   1.6834 -0.3965 1.3994
H2 -0.2306 -1.5523 0.9414   0.3369 -1.5115 0.9751
C3 -0.8655 -0.7041 0.6508   0.9178 -0.6390 0.6463
H4 0.3716 0.8618 1.4592   -0.3819 0.8803 1.4455
C5 -0.0105 0.5587 0.4755   -0.0081 0.5712 0.4604
H6 1.7047 1.2980 -0.5976   -1.7863 1.1885 -0.5869
H7 0.8398 -0.0257 -1.4389   -0.8721 -0.1097 -1.4156
C8 1.1932 0.3332 -0.4596   -1.2202 0.2565 -0.4372
H9 2.8131 -0.7860 -0.4221   -2.7761 -0.9459 -0.3288
O10 2.0591 -0.6355 0.1679   -2.0171 -0.7395 0.2374
H11 -2.1771 -1.6341 -0.5053   2.2491 -1.5290 -0.5188
O12 -1.5063 -0.9461 -0.6271   1.5394 -0.8813 -0.6410
H13 -1.3956 1.2495 -0.6898   1.3089 1.3027 -0.7578
O14 -0.8147 1.6417 -0.0145   0.7244 1.6818 -0.0782
Atom - Atom Distances (Å)
  H1 H2 C3 H4 C5 H6 H7 C8 H9 O10 H11 O12 H13 O14
H1 1.7990 1.1009 2.4285 2.1632 4.3007 3.8127 3.4972 4.8141 3.8938 2.2982 2.1021 2.7714 2.7243
H2 1.7990 1.0986 2.5414 2.1730 3.7733 3.0236 2.7469 3.4220 2.5848 2.4266 2.1107 3.4450 3.3848
C3 1.1009 1.0986 2.1532 1.5351 3.4890 2.7812 2.5587 3.8327 2.9649 1.9804 1.4499 2.4279 2.4389
H4 2.4285 2.5414 2.1532 1.0980 2.4896 3.0669 2.1532 3.4951 2.5994 4.0725 3.3388 2.8092 2.0464
C5 2.1632 2.1730 1.5351 1.0980 2.1541 2.1747 1.5408 3.2537 2.4091 3.2349 2.3911 1.9374 1.4352
H6 4.3007 3.7733 3.4890 2.4896 2.1541 1.7910 1.1007 2.3669 2.1095 4.8656 3.9176 3.1020 2.6088
H7 3.8127 3.0236 2.7812 3.0669 2.1747 1.7910 1.1012 2.3464 2.1071 3.5441 2.6478 2.6804 2.7472
C8 3.4972 2.7469 2.5587 2.1532 1.5408 1.1007 1.1012 1.9693 1.4429 3.9027 2.9920 2.7557 2.4376
H9 4.8141 3.4220 3.8327 3.4951 3.2537 2.3669 2.3464 1.9693 0.9692 5.0624 4.3272 4.6827 4.3842
O10 3.8938 2.5848 2.9649 2.5994 2.4091 2.1095 2.1071 1.4429 0.9692 4.4040 3.6661 4.0278 3.6712
H11 2.2982 2.4266 1.9804 4.0725 3.2349 4.8656 3.5441 3.9027 5.0624 4.4040 0.9685 2.9933 3.5817
O12 2.1021 2.1107 1.4499 3.3388 2.3911 3.9176 2.6478 2.9920 4.3272 3.6661 0.9685 2.1993 2.7478
H13 2.7714 3.4450 2.4279 2.8092 1.9374 3.1020 2.6804 2.7557 4.6827 4.0278 2.9933 2.1993 0.9733
O14 2.7243 3.3848 2.4389 2.0464 1.4352 2.6088 2.7472 2.4376 4.3842 3.6712 3.5817 2.7478 0.9733
Maximum atom distance is 5.0624Å between atoms H9 and H11.
picture of 1,2,3-Propanetriol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 C8 112.584 C3 C5 O14 110.347
C5 C3 O12 106.428 C5 C8 O10 107.643
C8 C5 O14 109.936
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 109.753 H1 C3 C5 109.185
H1 C3 O12 110.241 H2 C3 C5 110.089
H2 C3 O12 111.080 C3 C5 H4 108.576
C3 O12 H11 108.295 H4 C5 C8 108.197
H4 C5 O14 107.010 C5 C8 H6 108.114
C5 C8 H7 109.679 C5 O14 H13 105.493
H6 C8 H7 108.866 H6 C8 O10 111.351
H7 C8 O10 111.127 C8 O10 H9 107.839

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