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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 CH2CHCH3 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1473 |
-0.5150 |
0.0000 |
|
-1.2461 |
-0.1691 |
0.0000 |
| C2 |
0.0000 |
0.4830 |
0.0000 |
|
0.1368 |
0.4633 |
0.0000 |
| C3 |
1.3012 |
0.1549 |
0.0000 |
|
1.2918 |
-0.2198 |
0.0000 |
| H4 |
1.6288 |
-0.8889 |
0.0000 |
|
1.3104 |
-1.3137 |
0.0000 |
| H5 |
2.0881 |
0.9129 |
0.0000 |
|
2.2611 |
0.2843 |
0.0000 |
| H6 |
-0.2907 |
1.5406 |
0.0000 |
|
0.1574 |
1.5599 |
0.0000 |
| H7 |
-0.7707 |
-1.5506 |
0.0000 |
|
-1.1782 |
-1.2689 |
0.0000 |
| H8 |
-1.7895 |
-0.3759 |
0.8893 |
|
-1.8227 |
0.1461 |
0.8893 |
| H9 |
-1.7895 |
-0.3759 |
-0.8893 |
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-1.8227 |
0.1461 |
-0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5206 |
2.5384 |
2.8011 |
3.5364 |
2.2269 |
1.1020 |
1.1057 |
1.1057 |
| C2 |
1.5206 |
|
1.3419 |
2.1296 |
2.1319 |
1.0968 |
2.1748 |
2.1751 |
2.1751 |
| C3 |
2.5384 |
1.3419 |
|
1.0941 |
1.0926 |
2.1105 |
2.6836 |
3.2596 |
3.2596 |
| H4 |
2.8011 |
2.1296 |
1.0941 |
| 1.8594 |
3.0963 |
2.4891 |
3.5691 |
3.5691 |
| H5 |
3.5364 |
2.1319 |
1.0926 |
1.8594 |
| 2.4602 |
3.7738 |
4.1818 |
4.1818 |
| H6 |
2.2269 |
1.0968 |
2.1105 |
3.0963 |
2.4602 |
| 3.1282 |
2.5904 |
2.5904 |
| H7 |
1.1020 |
2.1748 |
2.6836 |
2.4891 |
3.7738 |
3.1282 |
| 1.7912 |
1.7912 |
| H8 |
1.1057 |
2.1751 |
3.2596 |
3.5691 |
4.1818 |
2.5904 |
1.7912 |
| 1.7786 |
| H9 |
1.1057 |
2.1751 |
3.2596 |
3.5691 |
4.1818 |
2.5904 |
1.7912 |
1.7786 |
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Maximum atom distance is 4.1818Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.828 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.649 |
|
C2 |
C1 |
H7 |
111.039 |
|
C2 |
C1 |
H8 |
110.835 |
|
C2 |
C1 |
H9 |
110.835 |
|
C2 |
C3 |
H4 |
121.576 |
|
C2 |
C3 |
H5 |
121.923 |
|
C3 |
C2 |
H6 |
119.523 |
|
H4 |
C3 |
H5 |
116.501 |
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H7 |
C1 |
H8 |
108.459 |
|
H7 |
C1 |
H9 |
108.459 |
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H8 |
C1 |
H9 |
107.081 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.