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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
PBEPBE/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1413 |
-0.4990 |
0.0000 |
|
-1.2343 |
-0.1679 |
0.0000 |
C2 |
0.0000 |
0.4745 |
0.0000 |
|
0.1297 |
0.4564 |
0.0000 |
C3 |
1.2971 |
0.1444 |
0.0000 |
|
1.2871 |
-0.2158 |
0.0000 |
H4 |
1.6207 |
-0.9017 |
0.0000 |
|
1.3123 |
-1.3105 |
0.0000 |
H5 |
2.0858 |
0.9007 |
0.0000 |
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2.2526 |
0.2960 |
0.0000 |
H6 |
-0.2776 |
1.5368 |
0.0000 |
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0.1532 |
1.5541 |
0.0000 |
H7 |
-0.7852 |
-1.5413 |
0.0000 |
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-1.1768 |
-1.2678 |
0.0000 |
H8 |
-1.7892 |
-0.3568 |
0.8835 |
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-1.8185 |
0.1461 |
0.8835 |
H9 |
-1.7892 |
-0.3568 |
-0.8835 |
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-1.8185 |
0.1461 |
-0.8835 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5001 |
2.5219 |
2.7912 |
3.5176 |
2.2114 |
1.1014 |
1.1048 |
1.1048 |
C2 |
1.5001 |
|
1.3384 |
2.1261 |
2.1289 |
1.0979 |
2.1633 |
2.1617 |
2.1617 |
C3 |
2.5219 |
1.3384 |
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1.0949 |
1.0927 |
2.1020 |
2.6791 |
3.2491 |
3.2491 |
H4 |
2.7912 |
2.1261 |
1.0949 |
| 1.8614 |
3.0902 |
2.4895 |
3.5643 |
3.5643 |
H5 |
3.5176 |
2.1289 |
1.0927 |
1.8614 |
| 2.4475 |
3.7691 |
4.1686 |
4.1686 |
H6 |
2.2114 |
1.0979 |
2.1020 |
3.0902 |
2.4475 |
| 3.1196 |
2.5789 |
2.5789 |
H7 |
1.1014 |
2.1633 |
2.6791 |
2.4895 |
3.7691 |
3.1196 |
| 1.7865 |
1.7865 |
H8 |
1.1048 |
2.1617 |
3.2491 |
3.5643 |
4.1686 |
2.5789 |
1.7865 |
| 1.7671 |
H9 |
1.1048 |
2.1617 |
3.2491 |
3.5643 |
4.1686 |
2.5789 |
1.7865 |
1.7671 |
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Maximum atom distance is 4.1686Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.258 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
115.819 |
|
C2 |
C1 |
H7 |
111.602 |
C2 |
C1 |
H8 |
111.259 |
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C2 |
C1 |
H9 |
111.259 |
C2 |
C3 |
H4 |
121.467 |
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C2 |
C3 |
H5 |
121.921 |
C3 |
C2 |
H6 |
118.923 |
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H4 |
C3 |
H5 |
116.612 |
H7 |
C1 |
H8 |
108.144 |
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H7 |
C1 |
H9 |
108.144 |
H8 |
C1 |
H9 |
106.209 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.