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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
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4051 |
1.3699 |
-0.1558 |
|
0.3666 |
1.3826 |
-0.1388 |
| H2 |
0.5358 |
1.5896 |
-0.1810 |
|
-0.5799 |
1.5749 |
-0.1731 |
| O3 |
1.9279 |
-0.0549 |
-0.0030 |
|
-1.9253 |
-0.1111 |
-0.0265 |
| H4 |
2.1344 |
-0.1168 |
0.9350 |
|
-2.1409 |
-0.1877 |
0.9084 |
| C5 |
0.7062 |
-0.7440 |
-0.2239 |
|
-0.6815 |
-0.7622 |
-0.2389 |
| H6 |
0.5995 |
-0.8200 |
-1.3096 |
|
-0.5599 |
-0.8250 |
-1.3239 |
| H7 |
0.7309 |
-1.7607 |
0.1905 |
|
-0.6812 |
-1.7829 |
0.1661 |
| C8 |
-0.4626 |
0.0523 |
0.3419 |
|
0.4569 |
0.0626 |
0.3479 |
| H9 |
-0.3653 |
0.0582 |
1.4446 |
|
0.3466 |
0.0555 |
1.4493 |
| C10 |
-1.8060 |
-0.5434 |
-0.0259 |
|
1.8213 |
-0.4902 |
-0.0092 |
| H11 |
-1.9151 |
-0.5878 |
-1.1126 |
|
1.9443 |
-0.5213 |
-1.0949 |
| H12 |
-1.9169 |
-1.5514 |
0.3825 |
|
1.9569 |
-1.4983 |
0.3915 |
| H13 |
-2.6111 |
0.0789 |
0.3690 |
|
2.6032 |
0.1516 |
0.4008 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| O1 |
|
0.9665 |
2.7380 |
3.1384 |
2.3893 |
2.6714 |
3.3483 |
1.4097 |
2.0697 |
2.3749 |
2.6510 |
3.3331 |
2.6093 |
| H2 |
0.9665 |
| 2.1619 |
2.5909 |
2.3402 |
2.6616 |
3.3764 |
1.9061 |
2.4082 |
3.1714 |
3.4081 |
4.0248 |
3.5337 |
| O3 |
2.7380 |
2.1619 |
|
0.9625 |
1.4199 |
2.0142 |
2.0929 |
2.4177 |
2.7143 |
3.7658 |
4.0353 |
4.1438 |
4.5562 |
| H4 |
3.1384 |
2.5909 |
0.9625 |
| 1.9433 |
2.8087 |
2.2862 |
2.6693 |
2.5572 |
4.0783 |
4.5621 |
4.3332 |
4.7832 |
| C5 |
2.3893 |
2.3402 |
1.4199 |
1.9433 |
|
1.0935 |
1.0981 |
1.5234 |
2.1391 |
2.5280 |
2.7722 |
2.8108 |
3.4689 |
| H6 |
2.6714 |
2.6616 |
2.0142 |
2.8087 |
1.0935 |
| 1.7755 |
2.1486 |
3.0475 |
2.7406 |
2.5329 |
3.1193 |
3.7327 |
| H7 |
3.3483 |
3.3764 |
2.0929 |
2.2862 |
1.0981 |
1.7755 |
| 2.1759 |
2.4663 |
2.8221 |
3.1741 |
2.6630 |
3.8190 |
| C8 |
1.4097 |
1.9061 |
2.4177 |
2.6693 |
1.5234 |
2.1486 |
2.1759 |
|
1.1070 |
1.5149 |
2.1528 |
2.1653 |
2.1488 |
| H9 |
2.0697 |
2.4082 |
2.7143 |
2.5572 |
2.1391 |
3.0475 |
2.4663 |
1.1070 |
| 2.1447 |
3.0591 |
2.4751 |
2.4901 |
| C10 |
2.3749 |
3.1714 |
3.7658 |
4.0783 |
2.5280 |
2.7406 |
2.8221 |
1.5149 |
2.1447 |
|
1.0930 |
1.0933 |
1.0915 |
| H11 |
2.6510 |
3.4081 |
4.0353 |
4.5621 |
2.7722 |
2.5329 |
3.1741 |
2.1528 |
3.0591 |
1.0930 |
| 1.7787 |
1.7674 |
| H12 |
3.3331 |
4.0248 |
4.1438 |
4.3332 |
2.8108 |
3.1193 |
2.6630 |
2.1653 |
2.4751 |
1.0933 |
1.7787 |
| 1.7720 |
| H13 |
2.6093 |
3.5337 |
4.5562 |
4.7832 |
3.4689 |
3.7327 |
3.8190 |
2.1488 |
2.4901 |
1.0915 |
1.7674 |
1.7720 |
|
Maximum atom distance is 4.7832Å
between atoms H4 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
C5 |
109.036 |
|
O1 |
C8 |
C10 |
108.542 |
|
O3 |
C5 |
C8 |
110.406 |
|
C5 |
C8 |
C10 |
112.625 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
H9 |
110.068 |
|
H2 |
O1 |
C8 |
105.146 |
|
O3 |
C5 |
H6 |
105.792 |
|
O3 |
C5 |
H7 |
111.797 |
|
H4 |
O3 |
C5 |
107.757 |
|
C5 |
C8 |
H9 |
107.778 |
|
H6 |
C5 |
H7 |
108.212 |
|
H6 |
C5 |
C8 |
109.278 |
|
H7 |
C5 |
C8 |
111.163 |
|
C8 |
C10 |
H11 |
110.233 |
|
C8 |
C10 |
H12 |
111.211 |
|
C8 |
C10 |
H13 |
110.003 |
|
H9 |
C8 |
C10 |
108.779 |
|
H11 |
C10 |
H12 |
108.894 |
|
H11 |
C10 |
H13 |
108.015 |
|
H12 |
C10 |
H13 |
108.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.