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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 C3H6O (Propylene oxide)
1A C1
1910171554
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 INChIKey=GOOHAUXETOMSMM-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.8251 |
-0.7947 |
-0.2359 |
|
-0.7883 |
-0.8130 |
-0.2925 |
| C2 |
-1.5000 |
0.0960 |
-0.1507 |
|
1.4895 |
0.1882 |
-0.1670 |
| H3 |
-1.3851 |
0.3094 |
-1.2104 |
|
1.3408 |
0.4888 |
-1.2011 |
| H4 |
-2.0603 |
-0.8307 |
-0.0459 |
|
2.0986 |
-0.7132 |
-0.1557 |
| H5 |
-2.0741 |
0.8979 |
0.3111 |
|
2.0318 |
0.9749 |
0.3553 |
| C6 |
-0.1527 |
-0.0303 |
0.4936 |
|
0.1647 |
-0.0660 |
0.4862 |
| H7 |
-0.1520 |
-0.2340 |
1.5603 |
|
0.1977 |
-0.3637 |
1.5301 |
| C8 |
1.0328 |
0.6195 |
-0.0661 |
|
-1.0643 |
0.5675 |
0.0076 |
| H9 |
0.9321 |
1.2110 |
-0.9682 |
|
-1.0136 |
1.2415 |
-0.8392 |
| H10 |
1.8583 |
0.8922 |
0.5795 |
|
-1.8884 |
0.7376 |
0.6892 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| O1 |
| 2.4913 |
2.6558 |
2.8918 |
3.4014 |
1.4397 |
2.1203 |
1.4395 |
2.1380 |
2.1397 |
| C2 |
2.4913 |
|
1.0871 |
1.0880 |
1.0889 |
1.4988 |
2.2031 |
2.5878 |
2.7976 |
3.5278 |
| H3 |
2.6558 |
1.0871 |
| 1.7641 |
1.7709 |
2.1303 |
3.0810 |
2.6929 |
2.4982 |
3.7501 |
| H4 |
2.8918 |
1.0880 |
1.7641 |
| 1.7651 |
2.1380 |
2.5646 |
3.4163 |
3.7381 |
4.3261 |
| H5 |
3.4014 |
1.0889 |
1.7709 |
1.7651 |
| 2.1417 |
2.5566 |
3.1421 |
3.2821 |
3.9416 |
| C6 |
1.4397 |
1.4988 |
2.1303 |
2.1380 |
2.1417 |
|
1.0859 |
1.4632 |
2.2033 |
2.2141 |
| H7 |
2.1203 |
2.2031 |
3.0810 |
2.5646 |
2.5566 |
1.0859 |
| 2.1858 |
3.1076 |
2.5043 |
| C8 |
1.4395 |
2.5878 |
2.6929 |
3.4163 |
3.1421 |
1.4632 |
2.1858 |
|
1.0834 |
1.0829 |
| H9 |
2.1380 |
2.7976 |
2.4982 |
3.7381 |
3.2821 |
2.2033 |
3.1076 |
1.0834 |
| 1.8317 |
| H10 |
2.1397 |
3.5278 |
3.7501 |
4.3261 |
3.9416 |
2.2141 |
2.5043 |
1.0829 |
1.8317 |
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Maximum atom distance is 4.3261Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
C2 |
115.937 |
|
O1 |
C6 |
C8 |
59.450 |
|
O1 |
C8 |
C6 |
59.461 |
|
C2 |
C6 |
C8 |
121.766 |
|
C6 |
O1 |
C8 |
61.089 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
H7 |
113.437 |
|
O1 |
C8 |
H9 |
115.135 |
|
O1 |
C8 |
H10 |
115.327 |
|
C2 |
C6 |
H7 |
116.014 |
|
H3 |
C2 |
H4 |
108.396 |
|
H3 |
C2 |
H5 |
108.939 |
|
H3 |
C2 |
C6 |
109.911 |
|
H4 |
C2 |
H5 |
108.351 |
|
H4 |
C2 |
C6 |
110.472 |
|
H5 |
C2 |
C6 |
110.713 |
|
C6 |
C8 |
H9 |
119.055 |
|
C6 |
C8 |
H10 |
120.087 |
|
H7 |
C6 |
C8 |
117.298 |
|
H9 |
C8 |
H10 |
115.459 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.