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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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1298 |
-0.5173 |
0.0000 |
|
-1.2317 |
-0.1642 |
0.0000 |
| C2 |
0.0000 |
0.4724 |
0.0000 |
|
0.1382 |
0.4517 |
0.0000 |
| C3 |
1.2812 |
0.1647 |
0.0000 |
|
1.2733 |
-0.2173 |
0.0000 |
| H4 |
1.6188 |
-0.8588 |
0.0000 |
|
1.2968 |
-1.2948 |
0.0000 |
| H5 |
2.0418 |
0.9260 |
0.0000 |
|
2.2233 |
0.2882 |
0.0000 |
| H6 |
-0.2846 |
1.5141 |
0.0000 |
|
0.1707 |
1.5311 |
0.0000 |
| H7 |
-0.7625 |
-1.5378 |
0.0000 |
|
-1.1789 |
-1.2475 |
0.0000 |
| H8 |
-1.7609 |
-0.3809 |
0.8748 |
|
-1.7953 |
0.1508 |
0.8748 |
| H9 |
-1.7609 |
-0.3809 |
-0.8748 |
|
-1.7953 |
0.1508 |
-0.8748 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5020 |
2.5056 |
2.7698 |
3.4846 |
2.2003 |
1.0846 |
1.0873 |
1.0873 |
| C2 |
1.5020 |
|
1.3176 |
2.0959 |
2.0916 |
1.0799 |
2.1500 |
2.1434 |
2.1434 |
| C3 |
2.5056 |
1.3176 |
|
1.0778 |
1.0761 |
2.0670 |
2.6599 |
3.2121 |
3.2121 |
| H4 |
2.7698 |
2.0959 |
1.0778 |
| 1.8342 |
3.0420 |
2.4762 |
3.5237 |
3.5237 |
| H5 |
3.4846 |
2.0916 |
1.0761 |
1.8342 |
| 2.3996 |
3.7329 |
4.1151 |
4.1151 |
| H6 |
2.2003 |
1.0799 |
2.0670 |
3.0420 |
2.3996 |
| 3.0891 |
2.5566 |
2.5566 |
| H7 |
1.0846 |
2.1500 |
2.6599 |
2.4762 |
3.7329 |
3.0891 |
| 1.7608 |
1.7608 |
| H8 |
1.0873 |
2.1434 |
3.2121 |
3.5237 |
4.1151 |
2.5566 |
1.7608 |
| 1.7495 |
| H9 |
1.0873 |
2.1434 |
3.2121 |
3.5237 |
4.1151 |
2.5566 |
1.7608 |
1.7495 |
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Maximum atom distance is 4.1151Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.278 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.939 |
|
C2 |
C1 |
H7 |
111.421 |
|
C2 |
C1 |
H8 |
110.730 |
|
C2 |
C1 |
H9 |
110.730 |
|
C2 |
C3 |
H4 |
121.759 |
|
C2 |
C3 |
H5 |
121.471 |
|
C3 |
C2 |
H6 |
118.783 |
|
H4 |
C3 |
H5 |
116.769 |
|
H7 |
C1 |
H8 |
108.339 |
|
H7 |
C1 |
H9 |
108.339 |
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H8 |
C1 |
H9 |
107.137 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.