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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
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.
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.