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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1466 |
-0.4958 |
0.0000 |
|
-1.2377 |
-0.1687 |
0.0000 |
| C2 |
0.0000 |
0.4759 |
0.0000 |
|
0.1282 |
0.4584 |
0.0000 |
| C3 |
1.3020 |
0.1386 |
0.0000 |
|
1.2912 |
-0.2171 |
0.0000 |
| H4 |
1.6204 |
-0.9104 |
0.0000 |
|
1.3155 |
-1.3131 |
0.0000 |
| H5 |
2.0909 |
0.8966 |
0.0000 |
|
2.2551 |
0.3005 |
0.0000 |
| H6 |
-0.2683 |
1.5419 |
0.0000 |
|
0.1568 |
1.5571 |
0.0000 |
| H7 |
-0.7921 |
-1.5395 |
0.0000 |
|
-1.1774 |
-1.2694 |
0.0000 |
| H8 |
-1.7917 |
-0.3506 |
0.8854 |
|
-1.8200 |
0.1448 |
0.8854 |
| H9 |
-1.7917 |
-0.3506 |
-0.8854 |
|
-1.8200 |
0.1448 |
-0.8854 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5030 |
2.5294 |
2.7979 |
3.5242 |
2.2189 |
1.1023 |
1.1051 |
1.1051 |
| C2 |
1.5030 |
|
1.3450 |
2.1325 |
2.1328 |
1.0991 |
2.1655 |
2.1627 |
2.1627 |
| C3 |
2.5294 |
1.3450 |
|
1.0963 |
1.0941 |
2.1059 |
2.6835 |
3.2549 |
3.2549 |
| H4 |
2.7979 |
2.1325 |
1.0963 |
| 1.8672 |
3.0952 |
2.4932 |
3.5693 |
3.5693 |
| H5 |
3.5242 |
2.1328 |
1.0941 |
1.8672 |
| 2.4459 |
3.7745 |
4.1731 |
4.1731 |
| H6 |
2.2189 |
1.0991 |
2.1059 |
3.0952 |
2.4459 |
| 3.1256 |
2.5858 |
2.5858 |
| H7 |
1.1023 |
2.1655 |
2.6835 |
2.4932 |
3.7745 |
3.1256 |
| 1.7879 |
1.7879 |
| H8 |
1.1051 |
2.1627 |
3.2549 |
3.5693 |
4.1731 |
2.5858 |
1.7879 |
| 1.7708 |
| H9 |
1.1051 |
2.1627 |
3.2549 |
3.5693 |
4.1731 |
2.5858 |
1.7879 |
1.7708 |
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Maximum atom distance is 4.1731Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.193 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.155 |
|
C2 |
C1 |
H7 |
111.524 |
|
C2 |
C1 |
H8 |
111.128 |
|
C2 |
C1 |
H9 |
111.128 |
|
C2 |
C3 |
H4 |
121.412 |
|
C2 |
C3 |
H5 |
121.623 |
|
C3 |
C2 |
H6 |
118.652 |
|
H4 |
C3 |
H5 |
116.966 |
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H7 |
C1 |
H8 |
108.187 |
|
H7 |
C1 |
H9 |
108.187 |
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H8 |
C1 |
H9 |
106.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.