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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.8265 |
-0.7917 |
-0.2393 |
|
0.8654 |
-0.7743 |
-0.1372 |
| C2 |
-1.5075 |
0.0987 |
-0.1494 |
|
-1.5073 |
0.0114 |
-0.1808 |
| H3 |
-1.4065 |
0.3279 |
-1.2128 |
|
-1.3962 |
0.1250 |
-1.2617 |
| H4 |
-2.0708 |
-0.8336 |
-0.0520 |
|
-2.0303 |
-0.9294 |
0.0128 |
| H5 |
-2.0839 |
0.8963 |
0.3296 |
|
-2.1276 |
0.8298 |
0.1975 |
| C6 |
-0.1523 |
-0.0340 |
0.4896 |
|
-0.1600 |
0.0138 |
0.4881 |
| H7 |
-0.1557 |
-0.2466 |
1.5592 |
|
-0.1744 |
-0.0780 |
1.5747 |
| C8 |
1.0406 |
0.6166 |
-0.0625 |
|
1.0131 |
0.6533 |
-0.1167 |
| H9 |
0.9514 |
1.2169 |
-0.9661 |
|
0.9147 |
1.1443 |
-1.0831 |
| H10 |
1.8685 |
0.8850 |
0.5906 |
|
1.8156 |
1.0311 |
0.5137 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| O1 |
| 2.4998 |
2.6810 |
2.9037 |
3.4122 |
1.4365 |
2.1205 |
1.4354 |
2.1396 |
2.1415 |
| C2 |
2.4998 |
|
1.0925 |
1.0936 |
1.0944 |
1.5043 |
2.2060 |
2.6017 |
2.8220 |
3.5445 |
| H3 |
2.6810 |
1.0925 |
| 1.7715 |
1.7779 |
2.1453 |
3.0949 |
2.7193 |
2.5319 |
3.7800 |
| H4 |
2.9037 |
1.0936 |
1.7715 |
| 1.7715 |
2.1479 |
2.5707 |
3.4328 |
3.7648 |
4.3457 |
| H5 |
3.4122 |
1.0944 |
1.7779 |
1.7715 |
| 2.1499 |
2.5565 |
3.1614 |
3.3158 |
3.9610 |
| C6 |
1.4365 |
1.5043 |
2.1453 |
2.1479 |
2.1499 |
|
1.0905 |
1.4666 |
2.2140 |
2.2222 |
| H7 |
2.1205 |
2.2060 |
3.0949 |
2.5707 |
2.5565 |
1.0905 |
| 2.1922 |
3.1215 |
2.5131 |
| C8 |
1.4354 |
2.6017 |
2.7193 |
3.4328 |
3.1614 |
1.4666 |
2.1922 |
|
1.0885 |
1.0881 |
| H9 |
2.1396 |
2.8220 |
2.5319 |
3.7648 |
3.3158 |
2.2140 |
3.1215 |
1.0885 |
| 1.8370 |
| H10 |
2.1415 |
3.5445 |
3.7800 |
4.3457 |
3.9610 |
2.2222 |
2.5131 |
1.0881 |
1.8370 |
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Maximum atom distance is 4.3457Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
C2 |
116.414 |
|
O1 |
C6 |
C8 |
59.251 |
|
O1 |
C8 |
C6 |
59.329 |
|
C2 |
C6 |
C8 |
122.257 |
|
C6 |
O1 |
C8 |
61.420 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
H7 |
113.391 |
|
O1 |
C8 |
H9 |
115.252 |
|
O1 |
C8 |
H10 |
115.435 |
|
C2 |
C6 |
H7 |
115.537 |
|
H3 |
C2 |
H4 |
108.254 |
|
H3 |
C2 |
H5 |
108.779 |
|
H3 |
C2 |
C6 |
110.407 |
|
H4 |
C2 |
H5 |
108.122 |
|
H4 |
C2 |
C6 |
110.545 |
|
H5 |
C2 |
C6 |
110.657 |
|
C6 |
C8 |
H9 |
119.372 |
|
C6 |
C8 |
H10 |
120.153 |
|
H7 |
C6 |
C8 |
117.272 |
|
H9 |
C8 |
H10 |
115.121 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.