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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
BLYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0372 |
1.0555 |
-0.3478 |
|
0.0657 |
1.0486 |
-0.3641 |
| C2 |
1.2815 |
0.4864 |
0.1929 |
|
-1.2686 |
0.5228 |
0.1821 |
| C3 |
-1.2863 |
0.4016 |
0.2833 |
|
1.2958 |
0.3721 |
0.2803 |
| H4 |
-0.0739 |
0.9133 |
-1.4492 |
|
0.1010 |
0.8883 |
-1.4630 |
| H5 |
-0.0440 |
2.1504 |
-0.1516 |
|
0.1009 |
2.1458 |
-0.1848 |
| O6 |
1.3195 |
-0.9350 |
-0.1140 |
|
-1.3433 |
-0.9017 |
-0.1028 |
| O7 |
-1.4701 |
-0.9583 |
-0.1200 |
|
1.4447 |
-0.9983 |
-0.1014 |
| H8 |
2.0777 |
-1.3247 |
0.3664 |
|
-2.1126 |
-1.2638 |
0.3816 |
| H9 |
-0.5734 |
-1.3617 |
-0.0576 |
|
0.5375 |
-1.3770 |
-0.0350 |
| H10 |
2.1523 |
1.0056 |
-0.2717 |
|
-2.1246 |
1.0575 |
-0.2927 |
| H11 |
1.3382 |
0.6491 |
1.2963 |
|
-1.3234 |
0.7041 |
1.2827 |
| H12 |
-1.2209 |
0.5019 |
1.4001 |
|
1.2307 |
0.4914 |
1.3953 |
| H13 |
-2.1986 |
0.9515 |
-0.0315 |
|
2.2229 |
0.8928 |
-0.0407 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5347 |
1.5447 |
1.1112 |
1.1124 |
2.4202 |
2.4820 |
3.2632 |
2.4928 |
2.1914 |
2.1817 |
2.1824 |
2.1869 |
| C2 |
1.5347 |
| 2.5707 |
2.1717 |
2.1551 |
1.4547 |
3.1235 |
1.9860 |
2.6303 |
1.1153 |
1.1167 |
2.7784 |
3.5181 |
| C3 |
1.5447 |
2.5707 |
| 2.1756 |
2.1887 |
2.9554 |
1.4303 |
3.7820 |
1.9323 |
3.5351 |
2.8240 |
1.1232 |
1.1107 |
| H4 |
1.1112 |
2.1717 |
2.1756 |
| 1.7931 |
2.6722 |
2.6868 |
3.5965 |
2.7132 |
2.5202 |
3.0987 |
3.0990 |
2.5545 |
| H5 |
1.1124 |
2.1551 |
2.1887 |
1.7931 |
| 3.3734 |
3.4203 |
4.1044 |
3.5530 |
2.4797 |
2.5021 |
2.5515 |
2.4686 |
| O6 |
2.4202 |
1.4547 |
2.9554 |
2.6722 |
3.3734 |
| 2.7897 |
0.9785 |
1.9412 |
2.1177 |
2.1210 |
3.2880 |
3.9928 |
| O7 |
2.4820 |
3.1235 |
1.4303 |
2.6868 |
3.4203 |
2.7897 |
| 3.5997 |
0.9852 |
4.1234 |
3.5321 |
2.1225 |
2.0459 |
| H8 |
3.2632 |
1.9860 |
3.7820 |
3.5965 |
4.1044 |
0.9785 |
3.5997 |
| 2.6850 |
2.4173 |
2.3038 |
3.9097 |
4.8606 |
| H9 |
2.4928 |
2.6303 |
1.9323 |
2.7132 |
3.5530 |
1.9412 |
0.9852 |
2.6850 |
| 3.6166 |
3.0871 |
2.4530 |
2.8271 |
| H10 |
2.1914 |
1.1153 |
3.5351 |
2.5202 |
2.4797 |
2.1177 |
4.1234 |
2.4173 |
3.6166 |
| 1.8024 |
3.7984 |
4.3579 |
| H11 |
2.1817 |
1.1167 |
2.8240 |
3.0987 |
2.5021 |
2.1210 |
3.5321 |
2.3038 |
3.0871 |
1.8024 |
| 2.5654 |
3.7899 |
| H12 |
2.1824 |
2.7784 |
1.1232 |
3.0990 |
2.5515 |
3.2880 |
2.1225 |
3.9097 |
2.4530 |
3.7984 |
2.5654 |
| 1.7909 |
| H13 |
2.1869 |
3.5181 |
1.1107 |
2.5545 |
2.4686 |
3.9928 |
2.0459 |
4.8606 |
2.8271 |
4.3579 |
3.7899 |
1.7909 |
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Maximum atom distance is 4.8606Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
108.084 |
|
C1 |
C3 |
O7 |
113.028 |
|
C2 |
C1 |
C3 |
113.197 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.581 |
|
C1 |
C2 |
H11 |
109.741 |
|
C1 |
C3 |
H12 |
108.750 |
|
C1 |
C3 |
H13 |
109.804 |
|
C2 |
C1 |
H4 |
109.283 |
|
C2 |
C1 |
H5 |
107.942 |
|
C2 |
O6 |
H8 |
107.807 |
|
C3 |
C1 |
H4 |
108.913 |
|
C3 |
C1 |
H5 |
109.854 |
|
C3 |
O7 |
H9 |
104.740 |
|
H4 |
C1 |
H5 |
107.494 |
|
O6 |
C2 |
H10 |
110.280 |
|
O6 |
C2 |
H11 |
110.456 |
|
O7 |
C3 |
H12 |
111.885 |
|
O7 |
C3 |
H13 |
106.569 |
|
H10 |
C2 |
H11 |
107.708 |
|
H12 |
C3 |
H13 |
106.583 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.