|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H8O2 (Propylene glycol)
1A C1
1910171554
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N
B1B95/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.2952 |
1.3695 |
-0.1467 |
|
0.2520 |
1.3800 |
-0.1280 |
| H2 |
0.7010 |
1.4379 |
-0.2248 |
|
-0.7452 |
1.4171 |
-0.2148 |
| O3 |
1.9042 |
-0.0570 |
-0.0350 |
|
-1.9009 |
-0.1180 |
-0.0537 |
| H4 |
2.1602 |
-0.1050 |
0.9226 |
|
-2.1640 |
-0.1857 |
0.9008 |
| C5 |
0.6549 |
-0.8144 |
-0.1937 |
|
-0.6264 |
-0.8328 |
-0.2094 |
| H6 |
0.5201 |
-0.9039 |
-1.2722 |
|
-0.4789 |
-0.9050 |
-1.2875 |
| H7 |
0.7060 |
-1.8095 |
0.2599 |
|
-0.6494 |
-1.8343 |
0.2322 |
| C8 |
-0.4777 |
0.0350 |
0.3804 |
|
0.4728 |
0.0458 |
0.3853 |
| H9 |
-0.4055 |
0.0209 |
1.4818 |
|
0.3912 |
0.0163 |
1.4857 |
| C10 |
-1.8450 |
-0.4594 |
-0.0549 |
|
1.8593 |
-0.3989 |
-0.0428 |
| H11 |
-1.8925 |
-0.4566 |
-1.1468 |
|
1.9167 |
-0.3816 |
-1.1340 |
| H12 |
-2.0396 |
-1.4681 |
0.3204 |
|
2.0831 |
-1.4052 |
0.3227 |
| H13 |
-2.6151 |
0.2167 |
0.3220 |
|
2.6037 |
0.2972 |
0.3492 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| O1 |
|
1.0016 |
2.6238 |
3.0572 |
2.3821 |
2.6646 |
3.3577 |
1.4465 |
2.1173 |
2.3990 |
2.6243 |
3.3636 |
2.6326 |
| H2 |
1.0016 |
| 1.9282 |
2.4138 |
2.2530 |
2.5717 |
3.2834 |
1.9297 |
2.4789 |
3.1798 |
3.3416 |
4.0315 |
3.5759 |
| O3 |
2.6238 |
1.9282 |
|
0.9925 |
1.4695 |
2.0405 |
2.1433 |
2.4195 |
2.7643 |
3.7707 |
3.9763 |
4.2037 |
4.5416 |
| H4 |
3.0572 |
2.4138 |
0.9925 |
| 2.0039 |
2.8541 |
2.3365 |
2.6967 |
2.6290 |
4.1380 |
4.5641 |
4.4564 |
4.8237 |
| C5 |
2.3821 |
2.2530 |
1.4695 |
2.0039 |
|
1.0905 |
1.0948 |
1.5277 |
2.1516 |
2.5288 |
2.7433 |
2.8199 |
3.4673 |
| H6 |
2.6646 |
2.5717 |
2.0405 |
2.8541 |
1.0905 |
| 1.7894 |
2.1467 |
3.0490 |
2.6968 |
2.4569 |
3.0670 |
3.6914 |
| H7 |
3.3577 |
3.2834 |
2.1433 |
2.3365 |
1.0948 |
1.7894 |
| 2.1949 |
2.4655 |
2.9034 |
3.2499 |
2.7674 |
3.8909 |
| C8 |
1.4465 |
1.9297 |
2.4195 |
2.6967 |
1.5277 |
2.1467 |
2.1949 |
|
1.1038 |
1.5177 |
2.1392 |
2.1685 |
2.1460 |
| H9 |
2.1173 |
2.4789 |
2.7643 |
2.6290 |
2.1516 |
3.0490 |
2.4655 |
1.1038 |
| 2.1596 |
3.0575 |
2.4972 |
2.5031 |
| C10 |
2.3990 |
3.1798 |
3.7707 |
4.1380 |
2.5288 |
2.6968 |
2.9034 |
1.5177 |
2.1596 |
|
1.0929 |
1.0937 |
1.0919 |
| H11 |
2.6243 |
3.3416 |
3.9763 |
4.5641 |
2.7433 |
2.4569 |
3.2499 |
2.1392 |
3.0575 |
1.0929 |
| 1.7881 |
1.7700 |
| H12 |
3.3636 |
4.0315 |
4.2037 |
4.4564 |
2.8199 |
3.0670 |
2.7674 |
2.1685 |
2.4972 |
1.0937 |
1.7881 |
| 1.7804 |
| H13 |
2.6326 |
3.5759 |
4.5416 |
4.8237 |
3.4673 |
3.6914 |
3.8909 |
2.1460 |
2.5031 |
1.0919 |
1.7700 |
1.7804 |
|
Maximum atom distance is 4.8237Å
between atoms H4 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
C5 |
106.408 |
|
O1 |
C8 |
C10 |
108.037 |
|
O3 |
C5 |
C8 |
107.643 |
|
C5 |
C8 |
C10 |
112.272 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C8 |
H9 |
111.540 |
|
H2 |
O1 |
C8 |
102.524 |
|
O3 |
C5 |
H6 |
104.727 |
|
O3 |
C5 |
H7 |
112.582 |
|
H4 |
O3 |
C5 |
107.376 |
|
C5 |
C8 |
H9 |
108.632 |
|
H6 |
C5 |
H7 |
109.935 |
|
H6 |
C5 |
C8 |
109.006 |
|
H7 |
C5 |
C8 |
112.596 |
|
C8 |
C10 |
H11 |
108.962 |
|
C8 |
C10 |
H12 |
111.239 |
|
C8 |
C10 |
H13 |
109.554 |
|
H9 |
C8 |
C10 |
109.931 |
|
H11 |
C10 |
H12 |
109.719 |
|
H11 |
C10 |
H13 |
108.217 |
|
H12 |
C10 |
H13 |
109.095 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.