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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
HF/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0223 |
0.9992 |
-0.3635 |
|
0.0454 |
0.9932 |
-0.3775 |
| C2 |
1.2919 |
0.4674 |
0.1760 |
|
-1.2806 |
0.4997 |
0.1696 |
| C3 |
-1.2521 |
0.4075 |
0.3166 |
|
1.2613 |
0.3827 |
0.3107 |
| H4 |
-0.0765 |
0.7803 |
-1.4230 |
|
0.0941 |
0.7583 |
-1.4338 |
| H5 |
-0.0263 |
2.0794 |
-0.2503 |
|
0.0745 |
2.0745 |
-0.2794 |
| O6 |
1.3655 |
-0.9233 |
-0.0784 |
|
-1.3866 |
-0.8923 |
-0.0653 |
| O7 |
-1.5685 |
-0.8825 |
-0.1395 |
|
1.5475 |
-0.9206 |
-0.1272 |
| H8 |
2.1602 |
-1.2824 |
0.2762 |
|
-2.1893 |
-1.2278 |
0.2943 |
| H9 |
-0.7907 |
-1.4154 |
-0.1010 |
|
0.7575 |
-1.4347 |
-0.0813 |
| H10 |
2.1280 |
0.9796 |
-0.2903 |
|
-2.1047 |
1.0246 |
-0.3038 |
| H11 |
1.3480 |
0.6431 |
1.2467 |
|
-1.3322 |
0.6917 |
1.2377 |
| H12 |
-1.1038 |
0.3978 |
1.3945 |
|
1.1133 |
0.3915 |
1.3888 |
| H13 |
-2.1196 |
1.0200 |
0.1155 |
|
2.1428 |
0.9719 |
0.1010 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5169 |
1.5247 |
1.0832 |
1.0862 |
2.3882 |
2.4458 |
3.2215 |
2.5475 |
2.1516 |
2.1442 |
2.1499 |
2.1514 |
| C2 |
1.5169 |
| 2.5486 |
2.1278 |
2.1255 |
1.4157 |
3.1786 |
1.9559 |
2.8211 |
1.0857 |
1.0865 |
2.6887 |
3.4565 |
| C3 |
1.5247 |
2.5486 |
| 2.1324 |
2.1492 |
2.9629 |
1.4044 |
3.8080 |
1.9262 |
3.4814 |
2.7715 |
1.0882 |
1.0808 |
| H4 |
1.0832 |
2.1278 |
2.1324 |
| 1.7509 |
2.6057 |
2.5765 |
3.4849 |
2.6606 |
2.4865 |
3.0291 |
3.0233 |
2.5688 |
| H5 |
1.0862 |
2.1255 |
2.1492 |
1.7509 |
| 3.3141 |
3.3412 |
4.0447 |
3.5806 |
2.4191 |
2.4885 |
2.5873 |
2.3745 |
| O6 |
2.3882 |
1.4157 |
2.9629 |
2.6057 |
3.3141 |
| 2.9350 |
0.9414 |
2.2117 |
2.0609 |
2.0518 |
3.1642 |
3.9950 |
| O7 |
2.4458 |
3.1786 |
1.4044 |
2.5765 |
3.3412 |
2.9350 |
| 3.7731 |
0.9437 |
4.1418 |
3.5715 |
2.0514 |
1.9970 |
| H8 |
3.2215 |
1.9559 |
3.8080 |
3.4849 |
4.0447 |
0.9414 |
3.7731 |
| 2.9779 |
2.3320 |
2.3041 |
3.8376 |
4.8624 |
| H9 |
2.5475 |
2.8211 |
1.9262 |
2.6606 |
3.5806 |
2.2117 |
0.9437 |
2.9779 |
| 3.7803 |
3.2601 |
2.3712 |
2.7828 |
| H10 |
2.1516 |
1.0857 |
3.4814 |
2.4865 |
2.4191 |
2.0609 |
4.1418 |
2.3320 |
3.7803 |
| 1.7561 |
3.6907 |
4.2671 |
| H11 |
2.1442 |
1.0865 |
2.7715 |
3.0291 |
2.4885 |
2.0518 |
3.5715 |
2.3041 |
3.2601 |
1.7561 |
| 2.4685 |
3.6669 |
| H12 |
2.1499 |
2.6887 |
1.0882 |
3.0233 |
2.5873 |
3.1642 |
2.0514 |
3.8376 |
2.3712 |
3.6907 |
2.4685 |
| 1.7478 |
| H13 |
2.1514 |
3.4565 |
1.0808 |
2.5688 |
2.3745 |
3.9950 |
1.9970 |
4.8624 |
2.7828 |
4.2671 |
3.6669 |
1.7478 |
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Maximum atom distance is 4.8624Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
108.997 |
|
C1 |
C3 |
O7 |
113.163 |
|
C2 |
C1 |
C3 |
113.833 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.427 |
|
C1 |
C2 |
H11 |
109.790 |
|
C1 |
C3 |
H12 |
109.597 |
|
C1 |
C3 |
H13 |
110.152 |
|
C2 |
C1 |
H4 |
108.687 |
|
C2 |
C1 |
H5 |
108.345 |
|
C2 |
O6 |
H8 |
110.540 |
|
C3 |
C1 |
H4 |
108.512 |
|
C3 |
C1 |
H5 |
109.662 |
|
C3 |
O7 |
H9 |
108.649 |
|
H4 |
C1 |
H5 |
107.622 |
|
O6 |
C2 |
H10 |
110.256 |
|
O6 |
C2 |
H11 |
109.470 |
|
O7 |
C3 |
H12 |
110.131 |
|
O7 |
C3 |
H13 |
106.216 |
|
H10 |
C2 |
H11 |
107.885 |
|
H12 |
C3 |
H13 |
107.382 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.