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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-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0264 |
1.0730 |
-0.3491 |
|
0.0547 |
1.0666 |
-0.3651 |
| C2 |
1.3062 |
0.4969 |
0.1636 |
|
-1.2930 |
0.5331 |
0.1543 |
| C3 |
-1.2658 |
0.4258 |
0.3175 |
|
1.2761 |
0.3975 |
0.3129 |
| H4 |
-0.0941 |
0.9298 |
-1.4359 |
|
0.1198 |
0.9054 |
-1.4495 |
| H5 |
-0.0227 |
2.1575 |
-0.1557 |
|
0.0790 |
2.1536 |
-0.1879 |
| O6 |
1.2709 |
-0.9702 |
-0.0568 |
|
-1.2957 |
-0.9375 |
-0.0441 |
| O7 |
-1.4846 |
-0.9454 |
-0.1464 |
|
1.4597 |
-0.9858 |
-0.1301 |
| H8 |
2.0986 |
-1.4000 |
0.2377 |
|
-2.1346 |
-1.3412 |
0.2556 |
| H9 |
-0.6104 |
-1.4000 |
-0.1439 |
|
0.5739 |
-1.4174 |
-0.1221 |
| H10 |
2.1563 |
0.9337 |
-0.3822 |
|
-2.1309 |
0.9837 |
-0.3992 |
| H11 |
1.4279 |
0.7004 |
1.2403 |
|
-1.4105 |
0.7559 |
1.2276 |
| H12 |
-1.1559 |
0.4491 |
1.4174 |
|
1.1657 |
0.4400 |
1.4122 |
| H13 |
-2.1743 |
0.9793 |
0.0554 |
|
2.1990 |
0.9231 |
0.0438 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5397 |
1.5489 |
1.0983 |
1.1016 |
2.4378 |
2.4982 |
3.3129 |
2.5493 |
2.1874 |
2.1863 |
2.1876 |
2.1876 |
| C2 |
1.5397 |
| 2.5776 |
2.1695 |
2.1507 |
1.4840 |
3.1568 |
2.0570 |
2.7141 |
1.1006 |
1.1025 |
2.7634 |
3.5154 |
| C3 |
1.5489 |
2.5776 |
| 2.1683 |
2.1835 |
2.9196 |
1.4640 |
3.8287 |
1.9941 |
3.5296 |
2.8606 |
1.1056 |
1.0956 |
| H4 |
1.0983 |
2.1695 |
2.1683 |
| 1.7752 |
2.7157 |
2.6670 |
3.6106 |
2.7137 |
2.4849 |
3.0872 |
3.0822 |
2.5599 |
| H5 |
1.1016 |
2.1507 |
2.1835 |
1.7752 |
| 3.3861 |
3.4300 |
4.1605 |
3.6058 |
2.5094 |
2.4852 |
2.5841 |
2.4621 |
| O6 |
2.4378 |
1.4840 |
2.9196 |
2.7157 |
3.3861 |
| 2.7571 |
0.9780 |
1.9318 |
2.1247 |
2.1208 |
3.1744 |
3.9601 |
| O7 |
2.4982 |
3.1568 |
1.4640 |
2.6670 |
3.4300 |
2.7571 |
| 3.6323 |
0.9854 |
4.1040 |
3.6213 |
2.1208 |
2.0545 |
| H8 |
3.3129 |
2.0570 |
3.8287 |
3.6106 |
4.1605 |
0.9780 |
3.6323 |
| 2.7357 |
2.4153 |
2.4221 |
3.9245 |
4.8940 |
| H9 |
2.5493 |
2.7141 |
1.9941 |
2.7137 |
3.6058 |
1.9318 |
0.9854 |
2.7357 |
| 3.6274 |
3.2377 |
2.4808 |
2.8543 |
| H10 |
2.1874 |
1.1006 |
3.5296 |
2.4849 |
2.5094 |
2.1247 |
4.1040 |
2.4153 |
3.6274 |
| 1.7937 |
3.8005 |
4.3528 |
| H11 |
2.1863 |
1.1025 |
2.8606 |
3.0872 |
2.4852 |
2.1208 |
3.6213 |
2.4221 |
3.2377 |
1.7937 |
| 2.6020 |
3.8023 |
| H12 |
2.1876 |
2.7634 |
1.1056 |
3.0822 |
2.5841 |
3.1744 |
2.1208 |
3.9245 |
2.4808 |
3.8005 |
2.6020 |
| 1.7814 |
| H13 |
2.1876 |
3.5154 |
1.0956 |
2.5599 |
2.4621 |
3.9601 |
2.0545 |
4.8940 |
2.8543 |
4.3528 |
3.8023 |
1.7814 |
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Maximum atom distance is 4.8940Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
107.445 |
|
C1 |
C3 |
O7 |
111.996 |
|
C2 |
C1 |
C3 |
113.136 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.787 |
|
C1 |
C2 |
H11 |
110.588 |
|
C1 |
C3 |
H12 |
109.865 |
|
C1 |
C3 |
H13 |
110.451 |
|
C2 |
C1 |
H4 |
109.516 |
|
C2 |
C1 |
H5 |
107.874 |
|
C2 |
O6 |
H8 |
111.689 |
|
C3 |
C1 |
H4 |
108.792 |
|
C3 |
C1 |
H5 |
109.782 |
|
C3 |
O7 |
H9 |
107.384 |
|
H4 |
C1 |
H5 |
107.594 |
|
O6 |
C2 |
H10 |
109.699 |
|
O6 |
C2 |
H11 |
109.280 |
|
O7 |
C3 |
H12 |
110.473 |
|
O7 |
C3 |
H13 |
105.868 |
|
H10 |
C2 |
H11 |
109.017 |
|
H12 |
C3 |
H13 |
108.052 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.