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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYP/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0177 |
1.0758 |
-0.3553 |
|
-0.0527 |
-1.0790 |
-0.3419 |
| C2 |
1.3133 |
0.4916 |
0.1677 |
|
1.2966 |
-0.5320 |
0.1745 |
| C3 |
-1.2621 |
0.4318 |
0.3211 |
|
-1.2755 |
-0.3865 |
0.3257 |
| H4 |
-0.0859 |
0.9248 |
-1.4465 |
|
-0.1157 |
-0.9394 |
-1.4349 |
| H5 |
-0.0094 |
2.1670 |
-0.1631 |
|
-0.0798 |
-2.1674 |
-0.1362 |
| O6 |
1.2667 |
-0.9768 |
-0.0575 |
|
1.2979 |
0.9342 |
-0.0689 |
| O7 |
-1.4997 |
-0.9387 |
-0.1470 |
|
-1.4683 |
0.9851 |
-0.1595 |
| H8 |
2.1015 |
-1.4117 |
0.2250 |
|
2.1463 |
1.3453 |
0.2086 |
| H9 |
-0.6293 |
-1.4099 |
-0.1435 |
|
-0.5831 |
1.4277 |
-0.1614 |
| H10 |
2.1741 |
0.9241 |
-0.3763 |
|
2.1429 |
-0.9989 |
-0.3636 |
| H11 |
1.4297 |
0.6922 |
1.2512 |
|
1.4063 |
-0.7227 |
1.2605 |
| H12 |
-1.1450 |
0.4483 |
1.4259 |
|
-1.1592 |
-0.3931 |
1.4307 |
| H13 |
-2.1736 |
0.9934 |
0.0628 |
|
-2.2048 |
-0.9213 |
0.0739 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5448 |
1.5558 |
1.1037 |
1.1080 |
2.4396 |
2.5095 |
3.3190 |
2.5686 |
2.1971 |
2.1961 |
2.1993 |
2.1976 |
| C2 |
1.5448 |
| 2.5807 |
2.1796 |
2.1600 |
1.4863 |
3.1714 |
2.0609 |
2.7361 |
1.1062 |
1.1080 |
2.7620 |
3.5244 |
| C3 |
1.5558 |
2.5807 |
| 2.1796 |
2.1942 |
2.9193 |
1.4676 |
3.8369 |
2.0020 |
3.5406 |
2.8598 |
1.1111 |
1.1013 |
| H4 |
1.1037 |
2.1796 |
2.1796 |
| 1.7877 |
2.7156 |
2.6758 |
3.6108 |
2.7283 |
2.5005 |
3.1030 |
3.0983 |
2.5770 |
| H5 |
1.1080 |
2.1600 |
2.1942 |
1.7877 |
| 3.3945 |
3.4448 |
4.1730 |
3.6302 |
2.5214 |
2.4992 |
2.6016 |
2.4723 |
| O6 |
2.4396 |
1.4863 |
2.9193 |
2.7156 |
3.3945 |
| 2.7681 |
0.9828 |
1.9468 |
2.1303 |
2.1271 |
3.1698 |
3.9663 |
| O7 |
2.5095 |
3.1714 |
1.4676 |
2.6758 |
3.4448 |
2.7681 |
| 3.6511 |
0.9897 |
4.1254 |
3.6326 |
2.1269 |
2.0570 |
| H8 |
3.3190 |
2.0609 |
3.8369 |
3.6108 |
4.1730 |
0.9828 |
3.6511 |
| 2.7556 |
2.4131 |
2.4353 |
3.9296 |
4.9079 |
| H9 |
2.5686 |
2.7361 |
2.0020 |
2.7283 |
3.6302 |
1.9468 |
0.9897 |
2.7556 |
| 3.6552 |
3.2563 |
2.4863 |
2.8641 |
| H10 |
2.1971 |
1.1062 |
3.5406 |
2.5005 |
2.5214 |
2.1303 |
4.1254 |
2.4131 |
3.6552 |
| 1.8045 |
3.8066 |
4.3703 |
| H11 |
2.1961 |
1.1080 |
2.8598 |
3.1030 |
2.4992 |
2.1271 |
3.6326 |
2.4353 |
3.2563 |
1.8045 |
| 2.5922 |
3.8062 |
| H12 |
2.1993 |
2.7620 |
1.1111 |
3.0983 |
2.6016 |
3.1698 |
2.1269 |
3.9296 |
2.4863 |
3.8066 |
2.5922 |
| 1.7925 |
| H13 |
2.1976 |
3.5244 |
1.1013 |
2.5770 |
2.4723 |
3.9663 |
2.0570 |
4.9079 |
2.8641 |
4.3703 |
3.8062 |
1.7925 |
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Maximum atom distance is 4.9079Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
107.176 |
|
C1 |
C3 |
O7 |
112.170 |
|
C2 |
C1 |
C3 |
112.671 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.862 |
|
C1 |
C2 |
H11 |
110.677 |
|
C1 |
C3 |
H12 |
109.989 |
|
C1 |
C3 |
H13 |
110.421 |
|
C2 |
C1 |
H4 |
109.641 |
|
C2 |
C1 |
H5 |
107.890 |
|
C2 |
O6 |
H8 |
111.536 |
|
C3 |
C1 |
H4 |
108.892 |
|
C3 |
C1 |
H5 |
109.772 |
|
C3 |
O7 |
H9 |
107.521 |
|
H4 |
C1 |
H5 |
107.861 |
|
O6 |
C2 |
H10 |
109.640 |
|
O6 |
C2 |
H11 |
109.283 |
|
O7 |
C3 |
H12 |
110.371 |
|
O7 |
C3 |
H13 |
105.509 |
|
H10 |
C2 |
H11 |
109.169 |
|
H12 |
C3 |
H13 |
108.230 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.