return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.5835 -0.5767 1.4491   1.6415 -0.4752 1.4211
H2 -0.1766 -1.5765 0.9134   0.2682 -1.5473 0.9407
C3 -0.8388 -0.7314 0.6432   0.8855 -0.6798 0.6371
H4 0.3672 0.8606 1.4568   -0.3705 0.8747 1.4475
C5 -0.0158 0.5473 0.4680   0.0025 0.5574 0.4562
H6 1.6710 1.3253 -0.6220   -1.7426 1.2368 -0.6075
H7 0.8150 -0.0196 -1.4503   -0.8474 -0.0865 -1.4291
C8 1.1849 0.3400 -0.4672   -1.2096 0.2774 -0.4447
H9 2.7743 -0.7984 -0.4908   -2.7469 -0.9301 -0.4059
O10 2.0640 -0.6047 0.1512   -2.0309 -0.6916 0.2143
H11 -2.2230 -1.5802 -0.4714   2.2794 -1.4905 -0.4937
O12 -1.4913 -0.9522 -0.6225   1.5171 -0.8988 -0.6395
H13 -1.4285 1.1332 -0.6734   1.3603 1.1802 -0.7313
O14 -0.8474 1.5940 -0.0257   0.7748 1.6289 -0.0790
Atom - Atom Distances (Å)
  H1 H2 C3 H4 C5 H6 H7 C8 H9 O10 H11 O12 H13 O14
H1 1.8072 1.1081 2.4230 2.1641 4.3010 3.8038 3.4895 4.7752 3.8717 2.2592 2.1073 2.7299 2.7255
H2 1.8072 1.1071 2.5555 2.1760 3.7672 2.9990 2.7263 3.3593 2.5585 2.4709 2.1159 3.3805 3.3741
C3 1.1081 1.1071 2.1565 1.5307 3.4828 2.7612 2.5449 3.7875 2.9470 1.9694 1.4410 2.3575 2.4197
H4 2.4230 2.5555 2.1565 1.1056 2.4974 3.0702 2.1544 3.5128 2.5944 4.0477 3.3262 2.7994 2.0520
C5 2.1641 2.1760 1.5307 1.1056 2.1538 2.1660 1.5360 3.2427 2.3986 3.2063 2.3696 1.9084 1.4251
H6 4.3010 3.7672 3.4828 2.4974 2.1538 1.7965 1.1095 2.3968 2.1159 4.8608 3.8971 3.1059 2.6020
H7 3.8038 2.9990 2.7612 3.0702 2.1660 1.7965 1.1102 2.3165 2.1136 3.5529 2.6219 2.6393 2.7197
C8 3.4895 2.7263 2.5449 2.1544 1.5360 1.1095 1.1102 1.9552 1.4310 3.9116 2.9759 2.7390 2.4286
H9 4.7752 3.3593 3.7875 3.5128 3.2427 2.3968 2.3165 1.9552 0.9768 5.0581 4.2704 4.6291 4.3654
O10 3.8717 2.5585 2.9470 2.5944 2.3986 2.1159 2.1136 1.4310 0.9768 4.4405 3.6551 3.9873 3.6527
H11 2.2592 2.4709 1.9694 4.0477 3.2063 4.8608 3.5529 3.9116 5.0581 4.4405 0.9759 2.8344 3.4880
O12 2.1073 2.1159 1.4410 3.3262 2.3696 3.8971 2.6219 2.9759 4.2704 3.6551 0.9759 2.0870 2.6934
H13 2.7299 3.3805 2.3575 2.7994 1.9084 3.1059 2.6393 2.7390 4.6291 3.9873 2.8344 2.0870 0.9847
O14 2.7255 3.3741 2.4197 2.0520 1.4251 2.6020 2.7197 2.4286 4.3654 3.6527 3.4880 2.6934 0.9847
Maximum atom distance is 5.0581Å 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 112.162 C3 C5 O14 109.843
C5 C3 O12 105.722 C5 C8 O10 107.830
C8 C5 O14 110.144
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 109.335 H1 C3 C5 109.143
H1 C3 O12 110.844 H2 C3 C5 110.122
H2 C3 O12 111.604 C3 C5 H4 108.698
C3 O12 H11 107.584 H4 C5 C8 108.180
H4 C5 O14 107.685 C5 C8 H6 107.910
C5 C8 H7 108.806 C5 O14 H13 103.208
H6 C8 H7 108.065 H6 C8 O10 112.171
H7 C8 O10 111.939 C8 O10 H9 107.071

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