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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 (Propylene glycol)
1A C1
1910171554
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4119 |
1.3910 |
-0.1581 |
|
0.3729 |
1.4039 |
-0.1403 |
| H2 |
0.5480 |
1.5997 |
-0.1759 |
|
-0.5924 |
1.5847 |
-0.1678 |
| O3 |
1.9610 |
-0.0535 |
-0.0053 |
|
-1.9584 |
-0.1105 |
-0.0296 |
| H4 |
2.1459 |
-0.0994 |
0.9545 |
|
-2.1532 |
-0.1710 |
0.9275 |
| C5 |
0.7139 |
-0.7593 |
-0.2251 |
|
-0.6886 |
-0.7775 |
-0.2407 |
| H6 |
0.6161 |
-0.8385 |
-1.3195 |
|
-0.5756 |
-0.8434 |
-1.3345 |
| H7 |
0.7448 |
-1.7811 |
0.2003 |
|
-0.6947 |
-1.8038 |
0.1748 |
| C8 |
-0.4705 |
0.0473 |
0.3455 |
|
0.4648 |
0.0577 |
0.3516 |
| H9 |
-0.3725 |
0.0505 |
1.4580 |
|
0.3535 |
0.0474 |
1.4628 |
| C10 |
-1.8332 |
-0.5477 |
-0.0278 |
|
1.8486 |
-0.4938 |
-0.0106 |
| H11 |
-1.9445 |
-0.5962 |
-1.1226 |
|
1.9743 |
-0.5286 |
-1.1043 |
| H12 |
-1.9504 |
-1.5618 |
0.3874 |
|
1.9905 |
-1.5080 |
0.3967 |
| H13 |
-2.6416 |
0.0842 |
0.3691 |
|
2.6335 |
0.1575 |
0.4019 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| O1 |
|
0.9825 |
2.7822 |
3.1625 |
2.4281 |
2.7160 |
3.3954 |
1.4362 |
2.1001 |
2.4074 |
2.6885 |
3.3740 |
2.6377 |
| H2 |
0.9825 |
| 2.1815 |
2.5920 |
2.3654 |
2.6940 |
3.4074 |
1.9286 |
2.4325 |
3.2099 |
3.4541 |
4.0687 |
3.5732 |
| O3 |
2.7822 |
2.1815 |
|
0.9786 |
1.4498 |
2.0377 |
2.1227 |
2.4588 |
2.7564 |
3.8263 |
4.0983 |
4.2106 |
4.6199 |
| H4 |
3.1625 |
2.5920 |
0.9786 |
| 1.9691 |
2.8386 |
2.3151 |
2.6903 |
2.5726 |
4.1229 |
4.6144 |
4.3863 |
4.8267 |
| C5 |
2.4281 |
2.3654 |
1.4498 |
1.9691 |
|
1.1017 |
1.1072 |
1.5423 |
2.1607 |
2.5634 |
2.8105 |
2.8492 |
3.5105 |
| H6 |
2.7160 |
2.6940 |
2.0377 |
2.8386 |
1.1017 |
| 1.7930 |
2.1766 |
3.0793 |
2.7842 |
2.5796 |
3.1661 |
3.7836 |
| H7 |
3.3954 |
3.4074 |
2.1227 |
2.3151 |
1.1072 |
1.7930 |
| 2.2002 |
2.4869 |
2.8669 |
3.2227 |
2.7106 |
3.8698 |
| C8 |
1.4362 |
1.9286 |
2.4588 |
2.6903 |
1.5423 |
2.1766 |
2.2002 |
|
1.1168 |
1.5330 |
2.1776 |
2.1866 |
2.1716 |
| H9 |
2.1001 |
2.4325 |
2.7564 |
2.5726 |
2.1607 |
3.0793 |
2.4869 |
1.1168 |
| 2.1677 |
3.0901 |
2.4971 |
2.5171 |
| C10 |
2.4074 |
3.2099 |
3.8263 |
4.1229 |
2.5634 |
2.7842 |
2.8669 |
1.5330 |
2.1677 |
|
1.1015 |
1.1021 |
1.1002 |
| H11 |
2.6885 |
3.4541 |
4.0983 |
4.6144 |
2.8105 |
2.5796 |
3.2227 |
2.1776 |
3.0901 |
1.1015 |
| 1.7923 |
1.7816 |
| H12 |
3.3740 |
4.0687 |
4.2106 |
4.3863 |
2.8492 |
3.1661 |
2.7106 |
2.1866 |
2.4971 |
1.1021 |
1.7923 |
| 1.7853 |
| H13 |
2.6377 |
3.5732 |
4.6199 |
4.8267 |
3.5105 |
3.7836 |
3.8698 |
2.1716 |
2.5171 |
1.1002 |
1.7816 |
1.7853 |
|
Maximum atom distance is 4.8267Å
between atoms H4 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
C5 |
109.161 |
|
O1 |
C8 |
C10 |
108.301 |
|
O3 |
C5 |
C8 |
110.484 |
|
C5 |
C8 |
C10 |
112.925 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
H9 |
110.060 |
|
H2 |
O1 |
C8 |
104.180 |
|
O3 |
C5 |
H6 |
105.183 |
|
O3 |
C5 |
H7 |
111.532 |
|
H4 |
O3 |
C5 |
106.756 |
|
C5 |
C8 |
H9 |
107.616 |
|
H6 |
C5 |
H7 |
108.527 |
|
H6 |
C5 |
C8 |
109.693 |
|
H7 |
C5 |
C8 |
111.219 |
|
C8 |
C10 |
H11 |
110.424 |
|
C8 |
C10 |
H12 |
111.099 |
|
C8 |
C10 |
H13 |
110.026 |
|
H9 |
C8 |
C10 |
108.765 |
|
H11 |
C10 |
H12 |
108.855 |
|
H11 |
C10 |
H13 |
108.032 |
|
H12 |
C10 |
H13 |
108.323 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.