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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
wB97X-D/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1335 |
-0.5058 |
0.0000 |
|
-1.2301 |
-0.1662 |
0.0000 |
| C2 |
0.0000 |
0.4746 |
0.0000 |
|
0.1336 |
0.4553 |
0.0000 |
| C3 |
1.2866 |
0.1517 |
0.0000 |
|
1.2773 |
-0.2168 |
0.0000 |
| H4 |
1.6113 |
-0.8855 |
0.0000 |
|
1.2968 |
-1.3034 |
0.0000 |
| H5 |
2.0642 |
0.9078 |
0.0000 |
|
2.2363 |
0.2898 |
0.0000 |
| H6 |
-0.2807 |
1.5266 |
0.0000 |
|
0.1606 |
1.5439 |
0.0000 |
| H7 |
-0.7689 |
-1.5368 |
0.0000 |
|
-1.1705 |
-1.2580 |
0.0000 |
| H8 |
-1.7723 |
-0.3672 |
0.8795 |
|
-1.8040 |
0.1467 |
0.8795 |
| H9 |
-1.7723 |
-0.3672 |
-0.8795 |
|
-1.8040 |
0.1467 |
-0.8795 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4987 |
2.5079 |
2.7710 |
3.4963 |
2.2041 |
1.0935 |
1.0958 |
1.0958 |
| C2 |
1.4987 |
|
1.3265 |
2.1086 |
2.1092 |
1.0889 |
2.1533 |
2.1502 |
2.1502 |
| C3 |
2.5079 |
1.3265 |
|
1.0868 |
1.0846 |
2.0849 |
2.6601 |
3.2249 |
3.2249 |
| H4 |
2.7710 |
2.1086 |
1.0868 |
| 1.8496 |
3.0656 |
2.4677 |
3.5343 |
3.5343 |
| H5 |
3.4963 |
2.1092 |
1.0846 |
1.8496 |
| 2.4252 |
3.7420 |
4.1375 |
4.1375 |
| H6 |
2.2041 |
1.0889 |
2.0849 |
3.0656 |
2.4252 |
| 3.1020 |
2.5662 |
2.5662 |
| H7 |
1.0935 |
2.1533 |
2.6601 |
2.4677 |
3.7420 |
3.1020 |
| 1.7743 |
1.7743 |
| H8 |
1.0958 |
2.1502 |
3.2249 |
3.5343 |
4.1375 |
2.5662 |
1.7743 |
| 1.7590 |
| H9 |
1.0958 |
2.1502 |
3.2249 |
3.5343 |
4.1375 |
2.5662 |
1.7743 |
1.7590 |
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Maximum atom distance is 4.1375Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.055 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.919 |
|
C2 |
C1 |
H7 |
111.381 |
|
C2 |
C1 |
H8 |
110.989 |
|
C2 |
C1 |
H9 |
110.989 |
|
C2 |
C3 |
H4 |
121.472 |
|
C2 |
C3 |
H5 |
121.716 |
|
C3 |
C2 |
H6 |
119.026 |
|
H4 |
C3 |
H5 |
116.813 |
|
H7 |
C1 |
H8 |
108.278 |
|
H7 |
C1 |
H9 |
108.278 |
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H8 |
C1 |
H9 |
106.754 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.