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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/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.8441 |
-0.8091 |
-0.3028 |
|
0.8971 |
-0.7987 |
-0.1274 |
| C2 |
-1.5060 |
0.1171 |
-0.1300 |
|
-1.5054 |
-0.0011 |
-0.1802 |
| H3 |
-1.4134 |
0.3903 |
-1.1793 |
|
-1.3954 |
0.0758 |
-1.2601 |
| H4 |
-2.0777 |
-0.8082 |
-0.0681 |
|
-2.0262 |
-0.9314 |
0.0437 |
| H5 |
-2.0624 |
0.8999 |
0.3881 |
|
-2.1206 |
0.8296 |
0.1694 |
| C6 |
-0.1378 |
-0.0668 |
0.5016 |
|
-0.1495 |
0.0201 |
0.5023 |
| H7 |
-0.1324 |
-0.3639 |
1.5383 |
|
-0.1600 |
-0.0766 |
1.5763 |
| C8 |
1.0737 |
0.6160 |
-0.0231 |
|
1.0378 |
0.6648 |
-0.1173 |
| H9 |
0.9922 |
1.2585 |
-0.8847 |
|
0.9476 |
1.1284 |
-1.0862 |
| H10 |
1.9092 |
0.8130 |
0.6285 |
|
1.8402 |
1.0309 |
0.5021 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| O1 |
| 2.5319 |
2.7025 |
2.9312 |
3.4418 |
1.4705 |
2.1310 |
1.4703 |
2.1530 |
2.1524 |
| C2 |
2.5319 |
|
1.0882 |
1.0894 |
1.0913 |
1.5181 |
2.2138 |
2.6297 |
2.8484 |
3.5669 |
| H3 |
2.7025 |
1.0882 |
| 1.7642 |
1.7713 |
2.1591 |
3.0975 |
2.7520 |
2.5744 |
3.8061 |
| H4 |
2.9312 |
1.0894 |
1.7642 |
| 1.7680 |
2.1535 |
2.5617 |
3.4586 |
3.7898 |
4.3600 |
| H5 |
3.4418 |
1.0913 |
1.7713 |
1.7680 |
| 2.1568 |
2.5778 |
3.1757 |
3.3286 |
3.9799 |
| C6 |
1.4705 |
1.5181 |
2.1591 |
2.1535 |
2.1568 |
|
1.0784 |
1.4864 |
2.2260 |
2.2317 |
| H7 |
2.1310 |
2.2138 |
3.0975 |
2.5617 |
2.5778 |
1.0784 |
| 2.2029 |
3.1253 |
2.5261 |
| C8 |
1.4703 |
2.6297 |
2.7520 |
3.4586 |
3.1757 |
1.4864 |
2.2029 |
|
1.0778 |
1.0777 |
| H9 |
2.1530 |
2.8484 |
2.5744 |
3.7898 |
3.3286 |
2.2260 |
3.1253 |
1.0778 |
| 1.8245 |
| H10 |
2.1524 |
3.5669 |
3.8061 |
4.3600 |
3.9799 |
2.2317 |
2.5261 |
1.0777 |
1.8245 |
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Maximum atom distance is 4.3600Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
C2 |
115.806 |
|
O1 |
C6 |
C8 |
59.635 |
|
O1 |
C8 |
C6 |
59.645 |
|
C2 |
C6 |
C8 |
122.145 |
|
C6 |
O1 |
C8 |
60.720 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
H7 |
112.550 |
|
O1 |
C8 |
H9 |
114.452 |
|
O1 |
C8 |
H10 |
114.412 |
|
C2 |
C6 |
H7 |
115.962 |
|
H3 |
C2 |
H4 |
108.218 |
|
H3 |
C2 |
H5 |
108.723 |
|
H3 |
C2 |
C6 |
110.788 |
|
H4 |
C2 |
H5 |
108.344 |
|
H4 |
C2 |
C6 |
110.274 |
|
H5 |
C2 |
C6 |
110.421 |
|
C6 |
C8 |
H9 |
119.630 |
|
C6 |
C8 |
H10 |
120.160 |
|
H7 |
C6 |
C8 |
117.509 |
|
H9 |
C8 |
H10 |
115.653 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.