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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
HF/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.8328 |
-0.7614 |
-0.2821 |
|
-0.7946 |
-0.8277 |
-0.1912 |
| C2 |
-1.4942 |
0.0992 |
-0.1429 |
|
1.4919 |
0.1434 |
-0.1281 |
| H3 |
-1.3666 |
0.1572 |
-1.2182 |
|
1.3876 |
0.0505 |
-1.2035 |
| H4 |
-2.1726 |
-0.7159 |
0.0902 |
|
2.1970 |
-0.6028 |
0.2254 |
| H5 |
-1.9301 |
1.0293 |
0.2124 |
|
1.8815 |
1.1308 |
0.1055 |
| C6 |
-0.1405 |
-0.1019 |
0.5037 |
|
0.1325 |
-0.0270 |
0.5153 |
| H7 |
-0.0906 |
-0.3246 |
1.5600 |
|
0.0668 |
-0.1072 |
1.5910 |
| C8 |
1.0060 |
0.6410 |
-0.0422 |
|
-1.0297 |
0.5855 |
-0.1468 |
| H9 |
0.8347 |
1.2562 |
-0.9106 |
|
-0.8629 |
1.0849 |
-1.0874 |
| H10 |
1.8344 |
0.8588 |
0.6109 |
|
-1.8815 |
0.8533 |
0.4558 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| O1 |
| 2.4850 |
2.5608 |
3.0288 |
3.3294 |
1.4141 |
2.1064 |
1.4333 |
2.1132 |
2.1037 |
| C2 |
2.4850 |
|
1.0844 |
1.0858 |
1.0869 |
1.5136 |
2.2471 |
2.5602 |
2.7114 |
3.4964 |
| H3 |
2.5608 |
1.0844 |
| 1.7674 |
1.7677 |
2.1297 |
3.0950 |
2.6919 |
2.4796 |
3.7529 |
| H4 |
3.0288 |
1.0858 |
1.7674 |
| 1.7662 |
2.1628 |
2.5784 |
3.4587 |
3.7329 |
4.3367 |
| H5 |
3.3294 |
1.0869 |
1.7677 |
1.7662 |
| 2.1371 |
2.6519 |
2.9726 |
2.9928 |
3.7894 |
| C6 |
1.4141 |
1.5136 |
2.1297 |
2.1628 |
2.1371 |
|
1.0807 |
1.4712 |
2.1899 |
2.1988 |
| H7 |
2.1064 |
2.2471 |
3.0950 |
2.5784 |
2.6519 |
1.0807 |
| 2.1684 |
3.0756 |
2.4509 |
| C8 |
1.4333 |
2.5602 |
2.6919 |
3.4587 |
2.9726 |
1.4712 |
2.1684 |
|
1.0779 |
1.0771 |
| H9 |
2.1132 |
2.7114 |
2.4796 |
3.7329 |
2.9928 |
2.1899 |
3.0756 |
1.0779 |
| 1.8634 |
| H10 |
2.1037 |
3.4964 |
3.7529 |
4.3367 |
3.7894 |
2.1988 |
2.4509 |
1.0771 |
1.8634 |
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Maximum atom distance is 4.3367Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
C2 |
116.113 |
|
O1 |
C6 |
C8 |
59.532 |
|
O1 |
C8 |
C6 |
58.255 |
|
C2 |
C6 |
C8 |
118.122 |
|
C6 |
O1 |
C8 |
62.213 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
H7 |
114.540 |
|
O1 |
C8 |
H9 |
113.850 |
|
O1 |
C8 |
H10 |
113.092 |
|
C2 |
C6 |
H7 |
119.088 |
|
H3 |
C2 |
H4 |
109.055 |
|
H3 |
C2 |
H5 |
109.000 |
|
H3 |
C2 |
C6 |
108.997 |
|
H4 |
C2 |
H5 |
108.760 |
|
H4 |
C2 |
C6 |
111.555 |
|
H5 |
C2 |
C6 |
109.436 |
|
C6 |
C8 |
H9 |
117.600 |
|
C6 |
C8 |
H10 |
118.456 |
|
H7 |
C6 |
C8 |
115.519 |
|
H9 |
C8 |
H10 |
119.690 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.