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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
wB97X-D/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.8238 |
-0.7817 |
-0.2476 |
|
0.8617 |
-0.7672 |
-0.1412 |
| C2 |
-1.5025 |
0.1004 |
-0.1476 |
|
-1.5022 |
0.0141 |
-0.1802 |
| H3 |
-1.4027 |
0.3436 |
-1.2062 |
|
-1.3921 |
0.1351 |
-1.2586 |
| H4 |
-2.0648 |
-0.8308 |
-0.0607 |
|
-2.0252 |
-0.9250 |
0.0083 |
| H5 |
-2.0726 |
0.8922 |
0.3430 |
|
-2.1157 |
0.8314 |
0.2046 |
| C6 |
-0.1512 |
-0.0431 |
0.4881 |
|
-0.1588 |
0.0078 |
0.4875 |
| H7 |
-0.1499 |
-0.2746 |
1.5512 |
|
-0.1685 |
-0.0965 |
1.5705 |
| C8 |
1.0356 |
0.6149 |
-0.0556 |
|
1.0089 |
0.6504 |
-0.1131 |
| H9 |
0.9420 |
1.2207 |
-0.9529 |
|
0.9068 |
1.1414 |
-1.0772 |
| H10 |
1.8653 |
0.8696 |
0.5971 |
|
1.8137 |
1.0177 |
0.5168 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| O1 |
| 2.4900 |
2.6725 |
2.8951 |
3.3970 |
1.4274 |
2.1074 |
1.4255 |
2.1263 |
2.1272 |
| C2 |
2.4900 |
|
1.0908 |
1.0913 |
1.0920 |
1.5002 |
2.2036 |
2.5913 |
2.8069 |
3.5338 |
| H3 |
2.6725 |
1.0908 |
| 1.7691 |
1.7747 |
2.1416 |
3.0911 |
2.7097 |
2.5161 |
3.7694 |
| H4 |
2.8951 |
1.0913 |
1.7691 |
| 1.7696 |
2.1409 |
2.5640 |
3.4209 |
3.7477 |
4.3324 |
| H5 |
3.3970 |
1.0920 |
1.7747 |
1.7696 |
| 2.1419 |
2.5530 |
3.1459 |
3.2977 |
3.9461 |
| C6 |
1.4274 |
1.5002 |
2.1416 |
2.1409 |
2.1419 |
|
1.0880 |
1.4619 |
2.2065 |
2.2161 |
| H7 |
2.1074 |
2.2036 |
3.0911 |
2.5640 |
2.5530 |
1.0880 |
| 2.1860 |
3.1143 |
2.5061 |
| C8 |
1.4255 |
2.5913 |
2.7097 |
3.4209 |
3.1459 |
1.4619 |
2.1860 |
|
1.0867 |
1.0859 |
| H9 |
2.1263 |
2.8069 |
2.5161 |
3.7477 |
3.2977 |
2.2065 |
3.1143 |
1.0867 |
| 1.8380 |
| H10 |
2.1272 |
3.5338 |
3.7694 |
4.3324 |
3.9461 |
2.2161 |
2.5061 |
1.0859 |
1.8380 |
|
Maximum atom distance is 4.3324Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
C2 |
116.514 |
|
O1 |
C6 |
C8 |
59.114 |
|
O1 |
C8 |
C6 |
59.236 |
|
C2 |
C6 |
C8 |
122.045 |
|
C6 |
O1 |
C8 |
61.650 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
H7 |
113.125 |
|
O1 |
C8 |
H9 |
114.971 |
|
O1 |
C8 |
H10 |
115.106 |
|
C2 |
C6 |
H7 |
115.810 |
|
H3 |
C2 |
H4 |
108.337 |
|
H3 |
C2 |
H5 |
108.789 |
|
H3 |
C2 |
C6 |
110.496 |
|
H4 |
C2 |
H5 |
108.295 |
|
H4 |
C2 |
C6 |
110.411 |
|
H5 |
C2 |
C6 |
110.446 |
|
C6 |
C8 |
H9 |
119.214 |
|
C6 |
C8 |
H10 |
120.153 |
|
H7 |
C6 |
C8 |
117.273 |
|
H9 |
C8 |
H10 |
115.552 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.