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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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1396 |
-0.4922 |
0.0000 |
|
1.2278 |
0.1828 |
0.0000 |
| C2 |
0.0000 |
0.4795 |
0.0000 |
|
-0.1232 |
-0.4633 |
0.0000 |
| C3 |
1.2912 |
0.1335 |
0.0000 |
|
-1.2822 |
0.2028 |
0.0000 |
| H4 |
1.5993 |
-0.9081 |
0.0000 |
|
-1.3122 |
1.2886 |
0.0000 |
| H5 |
2.0805 |
0.8774 |
0.0000 |
|
-2.2361 |
-0.3133 |
0.0000 |
| H6 |
-0.2627 |
1.5366 |
0.0000 |
|
-0.1410 |
-1.5525 |
0.0000 |
| H7 |
-0.7752 |
-1.5227 |
0.0000 |
|
1.1404 |
1.2724 |
0.0000 |
| H8 |
-1.7757 |
-0.3539 |
0.8804 |
|
1.8070 |
-0.1143 |
0.8804 |
| H9 |
-1.7757 |
-0.3539 |
-0.8804 |
|
1.8070 |
-0.1143 |
-0.8804 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4976 |
2.5101 |
2.7703 |
3.4992 |
2.2102 |
1.0931 |
1.0949 |
1.0949 |
| C2 |
1.4976 |
|
1.3367 |
2.1173 |
2.1182 |
1.0893 |
2.1470 |
2.1501 |
2.1501 |
| C3 |
2.5101 |
1.3367 |
|
1.0863 |
1.0846 |
2.0936 |
2.6482 |
3.2278 |
3.2278 |
| H4 |
2.7703 |
2.1173 |
1.0863 |
| 1.8493 |
3.0730 |
2.4527 |
3.5317 |
3.5317 |
| H5 |
3.4992 |
2.1182 |
1.0846 |
1.8493 |
| 2.4341 |
3.7303 |
4.1426 |
4.1426 |
| H6 |
2.2102 |
1.0893 |
2.0936 |
3.0730 |
2.4341 |
| 3.1019 |
2.5765 |
2.5765 |
| H7 |
1.0931 |
2.1470 |
2.6482 |
2.4527 |
3.7303 |
3.1019 |
| 1.7726 |
1.7726 |
| H8 |
1.0949 |
2.1501 |
3.2278 |
3.5317 |
4.1426 |
2.5765 |
1.7726 |
| 1.7608 |
| H9 |
1.0949 |
2.1501 |
3.2278 |
3.5317 |
4.1426 |
2.5765 |
1.7726 |
1.7608 |
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Maximum atom distance is 4.1426Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.238 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.866 |
|
C2 |
C1 |
H7 |
111.435 |
|
C2 |
C1 |
H8 |
110.898 |
|
C2 |
C1 |
H9 |
110.898 |
|
C2 |
C3 |
H4 |
121.862 |
|
C2 |
C3 |
H5 |
121.639 |
|
C3 |
C2 |
H6 |
118.895 |
|
H4 |
C3 |
H5 |
116.499 |
|
H7 |
C1 |
H8 |
108.210 |
|
H7 |
C1 |
H9 |
108.210 |
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H8 |
C1 |
H9 |
107.027 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.