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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4189 |
1.4162 |
0.0709 |
|
-0.3672 |
1.4298 |
0.0845 |
| H2 |
0.2569 |
1.4065 |
1.0186 |
|
-0.2046 |
1.4054 |
1.0319 |
| O3 |
-1.9776 |
-0.0639 |
0.0084 |
|
1.9740 |
-0.1357 |
0.0049 |
| H4 |
-1.9789 |
0.2628 |
-0.8945 |
|
1.9862 |
0.1992 |
-0.8949 |
| C5 |
-0.7396 |
-0.7249 |
0.1935 |
|
0.7131 |
-0.7530 |
0.1858 |
| H6 |
-0.6267 |
-0.8500 |
1.2769 |
|
0.5969 |
-0.8839 |
1.2682 |
| H7 |
-0.7394 |
-1.7272 |
-0.2599 |
|
0.6759 |
-1.7504 |
-0.2769 |
| C8 |
0.4533 |
0.0583 |
-0.3456 |
|
-0.4512 |
0.0779 |
-0.3444 |
| H9 |
0.3712 |
0.1060 |
-1.4391 |
|
-0.3688 |
0.1327 |
-1.4375 |
| C10 |
1.7683 |
-0.6144 |
0.0306 |
|
-1.7894 |
-0.5501 |
0.0275 |
| H11 |
1.8710 |
-0.6503 |
1.1208 |
|
-1.8921 |
-0.5923 |
1.1175 |
| H12 |
1.8176 |
-1.6379 |
-0.3543 |
|
-1.8762 |
-1.5676 |
-0.3667 |
| H13 |
2.6061 |
-0.0428 |
-0.3739 |
|
-2.6064 |
0.0552 |
-0.3705 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| O1 |
|
0.9615 |
2.8174 |
2.8306 |
2.4375 |
2.7719 |
3.3663 |
1.4207 |
1.9997 |
2.4383 |
2.7351 |
3.3860 |
2.6666 |
| H2 |
0.9615 |
| 2.8593 |
3.1571 |
2.4933 |
2.4371 |
3.5280 |
1.9280 |
2.7829 |
2.7100 |
2.6165 |
3.6864 |
3.0917 |
| O3 |
2.8174 |
2.8593 |
|
0.9602 |
1.4155 |
2.0129 |
2.0908 |
2.4595 |
2.7642 |
3.7861 |
4.0488 |
4.1246 |
4.5997 |
| H4 |
2.8306 |
3.1571 |
0.9602 |
| 1.9223 |
2.7896 |
2.4288 |
2.5017 |
2.4175 |
3.9581 |
4.4404 |
4.2800 |
4.6247 |
| C5 |
2.4375 |
2.4933 |
1.4155 |
1.9223 |
|
1.0965 |
1.1001 |
1.5255 |
2.1424 |
2.5156 |
2.7714 |
2.7701 |
3.4614 |
| H6 |
2.7719 |
2.4371 |
2.0129 |
2.7896 |
1.0965 |
| 1.7732 |
2.1504 |
3.0474 |
2.7101 |
2.5105 |
3.0425 |
3.7186 |
| H7 |
3.3663 |
3.5280 |
2.0908 |
2.4288 |
1.1001 |
1.7732 |
| 2.1489 |
2.4463 |
2.7588 |
3.1432 |
2.5603 |
3.7473 |
| C8 |
1.4207 |
1.9280 |
2.4595 |
2.5017 |
1.5255 |
2.1504 |
2.1489 |
|
1.0976 |
1.5242 |
2.1592 |
2.1769 |
2.1554 |
| H9 |
1.9997 |
2.7829 |
2.7642 |
2.4175 |
2.1424 |
3.0474 |
2.4463 |
1.0976 |
| 2.1519 |
3.0617 |
2.5120 |
2.4802 |
| C10 |
2.4383 |
2.7100 |
3.7861 |
3.9581 |
2.5156 |
2.7101 |
2.7588 |
1.5242 |
2.1519 |
|
1.0956 |
1.0947 |
1.0919 |
| H11 |
2.7351 |
2.6165 |
4.0488 |
4.4404 |
2.7714 |
2.5105 |
3.1432 |
2.1592 |
3.0617 |
1.0956 |
| 1.7760 |
1.7730 |
| H12 |
3.3860 |
3.6864 |
4.1246 |
4.2800 |
2.7701 |
3.0425 |
2.5603 |
2.1769 |
2.5120 |
1.0947 |
1.7760 |
| 1.7794 |
| H13 |
2.6666 |
3.0917 |
4.5997 |
4.6247 |
3.4614 |
3.7186 |
3.7473 |
2.1554 |
2.4802 |
1.0919 |
1.7730 |
1.7794 |
|
Maximum atom distance is 4.6247Å
between atoms H4 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
C5 |
111.605 |
|
O1 |
C8 |
C10 |
111.734 |
|
O3 |
C5 |
C8 |
113.448 |
|
C5 |
C8 |
C10 |
111.151 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
H9 |
104.403 |
|
H2 |
O1 |
C8 |
106.463 |
|
O3 |
C5 |
H6 |
105.817 |
|
O3 |
C5 |
H7 |
111.823 |
|
H4 |
O3 |
C5 |
106.447 |
|
C5 |
C8 |
H9 |
108.417 |
|
H6 |
C5 |
H7 |
107.657 |
|
H6 |
C5 |
C8 |
109.102 |
|
H7 |
C5 |
C8 |
108.780 |
|
C8 |
C10 |
H11 |
109.934 |
|
C8 |
C10 |
H12 |
111.395 |
|
C8 |
C10 |
H13 |
109.852 |
|
H9 |
C8 |
C10 |
109.241 |
|
H11 |
C10 |
H12 |
108.359 |
|
H11 |
C10 |
H13 |
108.291 |
|
H12 |
C10 |
H13 |
108.940 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.