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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*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1442 |
-0.4972 |
0.0000 |
|
1.2379 |
0.1552 |
0.0000 |
| C2 |
0.0000 |
0.4765 |
0.0000 |
|
-0.1340 |
-0.4572 |
0.0000 |
| C3 |
1.2995 |
0.1408 |
0.0000 |
|
-1.2866 |
0.2305 |
0.0000 |
| H4 |
1.6196 |
-0.9081 |
0.0000 |
|
-1.2987 |
1.3271 |
0.0000 |
| H5 |
2.0907 |
0.8973 |
0.0000 |
|
-2.2587 |
-0.2729 |
0.0000 |
| H6 |
-0.2723 |
1.5418 |
0.0000 |
|
-0.1724 |
-1.5561 |
0.0000 |
| H7 |
-0.7868 |
-1.5407 |
0.0000 |
|
1.1885 |
1.2571 |
0.0000 |
| H8 |
-1.7915 |
-0.3553 |
0.8858 |
|
1.8191 |
-0.1630 |
0.8858 |
| H9 |
-1.7915 |
-0.3553 |
-0.8858 |
|
1.8191 |
-0.1630 |
-0.8858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5024 |
2.5256 |
2.7942 |
3.5227 |
2.2176 |
1.1030 |
1.1062 |
1.1062 |
| C2 |
1.5024 |
|
1.3422 |
2.1308 |
2.1327 |
1.0995 |
2.1652 |
2.1647 |
2.1647 |
| C3 |
2.5256 |
1.3422 |
|
1.0967 |
1.0947 |
2.1055 |
2.6796 |
3.2534 |
3.2534 |
| H4 |
2.7942 |
2.1308 |
1.0967 |
| 1.8658 |
3.0954 |
2.4882 |
3.5673 |
3.5673 |
| H5 |
3.5227 |
2.1327 |
1.0947 |
1.8658 |
| 2.4494 |
3.7715 |
4.1744 |
4.1744 |
| H6 |
2.2176 |
1.0995 |
2.1055 |
3.0954 |
2.4494 |
| 3.1251 |
2.5868 |
2.5868 |
| H7 |
1.1030 |
2.1652 |
2.6796 |
2.4882 |
3.7715 |
3.1251 |
| 1.7886 |
1.7886 |
| H8 |
1.1062 |
2.1647 |
3.2534 |
3.5673 |
4.1744 |
2.5868 |
1.7886 |
| 1.7717 |
| H9 |
1.1062 |
2.1647 |
3.2534 |
3.5673 |
4.1744 |
2.5868 |
1.7886 |
1.7717 |
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Maximum atom distance is 4.1744Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.121 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.057 |
|
C2 |
C1 |
H7 |
111.489 |
|
C2 |
C1 |
H8 |
111.252 |
|
C2 |
C1 |
H9 |
111.252 |
|
C2 |
C3 |
H4 |
121.456 |
|
C2 |
C3 |
H5 |
121.802 |
|
C3 |
C2 |
H6 |
118.822 |
|
H4 |
C3 |
H5 |
116.741 |
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H7 |
C1 |
H8 |
108.114 |
|
H7 |
C1 |
H9 |
108.114 |
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H8 |
C1 |
H9 |
106.409 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.