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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
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1525 |
-0.5010 |
0.0000 |
|
-1.2452 |
-0.1693 |
0.0000 |
| C2 |
0.0000 |
0.4780 |
0.0000 |
|
0.1298 |
0.4601 |
0.0000 |
| C3 |
1.3074 |
0.1421 |
0.0000 |
|
1.2969 |
-0.2181 |
0.0000 |
| H4 |
1.6302 |
-0.8980 |
0.0000 |
|
1.3253 |
-1.3068 |
0.0000 |
| H5 |
2.0900 |
0.8977 |
0.0000 |
|
2.2552 |
0.2967 |
0.0000 |
| H6 |
-0.2702 |
1.5369 |
0.0000 |
|
0.1571 |
1.5525 |
0.0000 |
| H7 |
-0.7973 |
-1.5383 |
0.0000 |
|
-1.1849 |
-1.2642 |
0.0000 |
| H8 |
-1.7912 |
-0.3566 |
0.8836 |
|
-1.8208 |
0.1430 |
0.8836 |
| H9 |
-1.7912 |
-0.3566 |
-0.8836 |
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-1.8208 |
0.1430 |
-0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5122 |
2.5425 |
2.8109 |
3.5313 |
2.2206 |
1.0965 |
1.0998 |
1.0998 |
| C2 |
1.5122 |
|
1.3499 |
2.1334 |
2.1318 |
1.0927 |
2.1683 |
2.1647 |
2.1647 |
| C3 |
2.5425 |
1.3499 |
|
1.0891 |
1.0879 |
2.1057 |
2.6932 |
3.2605 |
3.2605 |
| H4 |
2.8109 |
2.1334 |
1.0891 |
| 1.8537 |
3.0887 |
2.5105 |
3.5750 |
3.5750 |
| H5 |
3.5313 |
2.1318 |
1.0879 |
1.8537 |
| 2.4452 |
3.7777 |
4.1735 |
4.1735 |
| H6 |
2.2206 |
1.0927 |
2.1057 |
3.0887 |
2.4452 |
| 3.1200 |
2.5845 |
2.5845 |
| H7 |
1.0965 |
2.1683 |
2.6932 |
2.5105 |
3.7777 |
3.1200 |
| 1.7791 |
1.7791 |
| H8 |
1.0998 |
2.1647 |
3.2605 |
3.5750 |
4.1735 |
2.5845 |
1.7791 |
| 1.7672 |
| H9 |
1.0998 |
2.1647 |
3.2605 |
3.5750 |
4.1735 |
2.5845 |
1.7791 |
1.7672 |
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Maximum atom distance is 4.1735Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.241 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.034 |
|
C2 |
C1 |
H7 |
111.446 |
|
C2 |
C1 |
H8 |
110.956 |
|
C2 |
C1 |
H9 |
110.956 |
|
C2 |
C3 |
H4 |
121.655 |
|
C2 |
C3 |
H5 |
121.593 |
|
C3 |
C2 |
H6 |
118.725 |
|
H4 |
C3 |
H5 |
116.753 |
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H7 |
C1 |
H8 |
108.201 |
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H7 |
C1 |
H9 |
108.201 |
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H8 |
C1 |
H9 |
106.910 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.