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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
MP2=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0258 |
1.1124 |
-0.3452 |
|
0.0572 |
1.1056 |
-0.3628 |
| C2 |
1.2934 |
0.4681 |
0.1976 |
|
-1.2804 |
0.5066 |
0.1866 |
| C3 |
-1.2854 |
0.4087 |
0.2836 |
|
1.2955 |
0.3776 |
0.2806 |
| H4 |
-0.0557 |
1.0122 |
-1.4462 |
|
0.0869 |
0.9870 |
-1.4619 |
| H5 |
-0.0295 |
2.1899 |
-0.0964 |
|
0.0901 |
2.1864 |
-0.1310 |
| O6 |
1.2488 |
-0.9596 |
-0.1348 |
|
-1.2745 |
-0.9269 |
-0.1230 |
| O7 |
-1.4310 |
-0.9828 |
-0.1222 |
|
1.4036 |
-1.0237 |
-0.1027 |
| H8 |
1.9971 |
-1.3436 |
0.4318 |
|
-2.0344 |
-1.2810 |
0.4476 |
| H9 |
-0.4656 |
-1.2959 |
-0.0532 |
|
0.4298 |
-1.3089 |
-0.0314 |
| H10 |
2.1858 |
0.9603 |
-0.2567 |
|
-2.1579 |
1.0159 |
-0.2779 |
| H11 |
1.3530 |
0.6221 |
1.3006 |
|
-1.3384 |
0.6798 |
1.2868 |
| H12 |
-1.2163 |
0.5115 |
1.3954 |
|
1.2267 |
0.5000 |
1.3905 |
| H13 |
-2.2047 |
0.9479 |
-0.0347 |
|
2.2300 |
0.8861 |
-0.0437 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5652 |
1.5739 |
1.1059 |
1.1059 |
2.4417 |
2.5326 |
3.2753 |
2.4654 |
2.2185 |
2.2023 |
2.1928 |
2.2070 |
| C2 |
1.5652 |
| 2.5809 |
2.1950 |
2.1911 |
1.4666 |
3.1031 |
1.9576 |
2.5037 |
1.1158 |
1.1153 |
2.7812 |
3.5384 |
| C3 |
1.5739 |
2.5809 |
| 2.2065 |
2.2123 |
2.9103 |
1.4568 |
3.7239 |
1.9212 |
3.5560 |
2.8357 |
1.1187 |
1.1122 |
| H4 |
1.1059 |
2.1950 |
2.2065 |
| 1.7916 |
2.7036 |
2.7612 |
3.6456 |
2.7268 |
2.5380 |
3.1115 |
3.1101 |
2.5719 |
| H5 |
1.1059 |
2.1911 |
2.2123 |
1.7916 |
| 3.3992 |
3.4685 |
4.1075 |
3.5132 |
2.5387 |
2.5141 |
2.5398 |
2.5055 |
| O6 |
2.4417 |
1.4666 |
2.9103 |
2.7036 |
3.3992 |
| 2.6799 |
1.0141 |
1.7490 |
2.1398 |
2.1385 |
3.2531 |
3.9465 |
| O7 |
2.5326 |
3.1031 |
1.4568 |
2.7612 |
3.4685 |
2.6799 |
| 3.4912 |
1.0172 |
4.1079 |
3.5144 |
2.1407 |
2.0818 |
| H8 |
3.2753 |
1.9576 |
3.7239 |
3.6456 |
4.1075 |
1.0141 |
3.4912 |
| 2.5105 |
2.4119 |
2.2436 |
3.8335 |
4.8087 |
| H9 |
2.4654 |
2.5037 |
1.9212 |
2.7268 |
3.5132 |
1.7490 |
1.0172 |
2.5105 |
| 3.4873 |
2.9697 |
2.4349 |
2.8389 |
| H10 |
2.2185 |
1.1158 |
3.5560 |
2.5380 |
2.5387 |
2.1398 |
4.1079 |
2.4119 |
3.4873 |
| 1.7980 |
3.8085 |
4.3961 |
| H11 |
2.2023 |
1.1153 |
2.8357 |
3.1115 |
2.5141 |
2.1385 |
3.5144 |
2.2436 |
2.9697 |
1.7980 |
| 2.5734 |
3.8140 |
| H12 |
2.1928 |
2.7812 |
1.1187 |
3.1101 |
2.5398 |
3.2531 |
2.1407 |
3.8335 |
2.4349 |
3.8085 |
2.5734 |
| 1.7924 |
| H13 |
2.2070 |
3.5384 |
1.1122 |
2.5719 |
2.5055 |
3.9465 |
2.0818 |
4.8087 |
2.8389 |
4.3961 |
3.8140 |
1.7924 |
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Maximum atom distance is 4.8087Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
107.248 |
|
C1 |
C3 |
O7 |
113.309 |
|
C2 |
C1 |
C3 |
110.605 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.567 |
|
C1 |
C2 |
H11 |
109.342 |
|
C1 |
C3 |
H12 |
107.852 |
|
C1 |
C3 |
H13 |
109.292 |
|
C2 |
C1 |
H4 |
109.313 |
|
C2 |
C1 |
H5 |
109.017 |
|
C2 |
O6 |
H8 |
102.682 |
|
C3 |
C1 |
H4 |
109.610 |
|
C3 |
C1 |
H5 |
110.059 |
|
C3 |
O7 |
H9 |
100.385 |
|
H4 |
C1 |
H5 |
108.192 |
|
O6 |
C2 |
H10 |
111.186 |
|
O6 |
C2 |
H11 |
111.116 |
|
O7 |
C3 |
H12 |
111.766 |
|
O7 |
C3 |
H13 |
107.500 |
|
H10 |
C2 |
H11 |
107.394 |
|
H12 |
C3 |
H13 |
106.918 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.