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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0398 |
1.0807 |
-0.3536 |
|
0.0707 |
1.0734 |
-0.3707 |
| C2 |
1.2694 |
0.5010 |
0.1930 |
|
-1.2555 |
0.5390 |
0.1813 |
| C3 |
-1.2699 |
0.4061 |
0.2924 |
|
1.2799 |
0.3754 |
0.2896 |
| H4 |
-0.0811 |
0.9094 |
-1.4341 |
|
0.1098 |
0.8836 |
-1.4481 |
| H5 |
-0.0499 |
2.1613 |
-0.1664 |
|
0.1103 |
2.1562 |
-0.2008 |
| O6 |
1.2480 |
-0.9453 |
-0.1077 |
|
-1.2735 |
-0.9120 |
-0.0962 |
| O7 |
-1.4037 |
-0.9770 |
-0.1194 |
|
1.3763 |
-1.0174 |
-0.0997 |
| H8 |
1.9924 |
-1.3905 |
0.3754 |
|
-2.0312 |
-1.3285 |
0.3918 |
| H9 |
-0.4609 |
-1.3258 |
-0.1143 |
|
0.4241 |
-1.3397 |
-0.0918 |
| H10 |
2.1364 |
0.9800 |
-0.2807 |
|
-2.1077 |
1.0343 |
-0.3025 |
| H11 |
1.3198 |
0.6725 |
1.2781 |
|
-1.3037 |
0.7292 |
1.2634 |
| H12 |
-1.1890 |
0.5200 |
1.3900 |
|
1.1995 |
0.5091 |
1.3850 |
| H13 |
-2.1810 |
0.9253 |
-0.0223 |
|
2.2059 |
0.8640 |
-0.0308 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5326 |
1.5445 |
1.0947 |
1.0968 |
2.4133 |
2.4798 |
3.2815 |
2.4547 |
2.1798 |
2.1628 |
2.1622 |
2.1722 |
| C2 |
1.5326 |
| 2.5430 |
2.1536 |
2.1510 |
1.4774 |
3.0705 |
2.0332 |
2.5348 |
1.0980 |
1.0997 |
2.7344 |
3.4831 |
| C3 |
1.5445 |
2.5430 |
| 2.1557 |
2.1863 |
2.8856 |
1.4494 |
3.7253 |
1.9544 |
3.5016 |
2.7837 |
1.1064 |
1.0949 |
| H4 |
1.0947 |
2.1536 |
2.1557 |
| 1.7819 |
2.6392 |
2.6526 |
3.5865 |
2.6233 |
2.5005 |
3.0617 |
3.0585 |
2.5304 |
| H5 |
1.0968 |
2.1510 |
2.1863 |
1.7819 |
| 3.3674 |
3.4183 |
4.1328 |
3.5116 |
2.4877 |
2.4858 |
2.5326 |
2.4679 |
| O6 |
2.4133 |
1.4774 |
2.8856 |
2.6392 |
3.3674 |
| 2.6520 |
0.9928 |
1.7507 |
2.1275 |
2.1314 |
3.2139 |
3.9071 |
| O7 |
2.4798 |
3.0705 |
1.4494 |
2.6526 |
3.4183 |
2.6520 |
| 3.4568 |
1.0053 |
4.0483 |
3.4772 |
2.1367 |
2.0573 |
| H8 |
3.2815 |
2.0332 |
3.7253 |
3.5865 |
4.1328 |
0.9928 |
3.4568 |
| 2.5025 |
2.4639 |
2.3502 |
3.8472 |
4.7895 |
| H9 |
2.4547 |
2.5348 |
1.9544 |
2.6233 |
3.5116 |
1.7507 |
1.0053 |
2.5025 |
| 3.4771 |
3.0170 |
2.4900 |
2.8346 |
| H10 |
2.1798 |
1.0980 |
3.5016 |
2.5005 |
2.4877 |
2.1275 |
4.0483 |
2.4639 |
3.4771 |
| 1.7865 |
3.7498 |
4.3255 |
| H11 |
2.1628 |
1.0997 |
2.7837 |
3.0617 |
2.4858 |
2.1314 |
3.4772 |
2.3502 |
3.0170 |
1.7865 |
| 2.5158 |
3.7431 |
| H12 |
2.1622 |
2.7344 |
1.1064 |
3.0585 |
2.5326 |
3.2139 |
2.1367 |
3.8472 |
2.4900 |
3.7498 |
2.5158 |
| 1.7729 |
| H13 |
2.1722 |
3.4831 |
1.0949 |
2.5304 |
2.4679 |
3.9071 |
2.0573 |
4.7895 |
2.8346 |
4.3255 |
3.7431 |
1.7729 |
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Maximum atom distance is 4.7895Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
106.578 |
|
C1 |
C3 |
O7 |
111.808 |
|
C2 |
C1 |
C3 |
111.468 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.831 |
|
C1 |
C2 |
H11 |
109.390 |
|
C1 |
C3 |
H12 |
108.164 |
|
C1 |
C3 |
H13 |
109.597 |
|
C2 |
C1 |
H4 |
108.964 |
|
C2 |
C1 |
H5 |
108.642 |
|
C2 |
O6 |
H8 |
109.212 |
|
C3 |
C1 |
H4 |
108.328 |
|
C3 |
C1 |
H5 |
110.589 |
|
C3 |
O7 |
H9 |
104.066 |
|
H4 |
C1 |
H5 |
108.800 |
|
O6 |
C2 |
H10 |
110.533 |
|
O6 |
C2 |
H11 |
110.744 |
|
O7 |
C3 |
H12 |
112.757 |
|
O7 |
C3 |
H13 |
107.098 |
|
H10 |
C2 |
H11 |
108.755 |
|
H12 |
C3 |
H13 |
107.293 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.