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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1395 |
-0.4989 |
0.0000 |
|
1.2342 |
0.1547 |
0.0000 |
| C2 |
0.0000 |
0.4802 |
0.0000 |
|
-0.1364 |
-0.4604 |
0.0000 |
| C3 |
1.2911 |
0.1402 |
0.0000 |
|
-1.2778 |
0.2322 |
0.0000 |
| H4 |
1.6038 |
-0.8965 |
0.0000 |
|
-1.2832 |
1.3150 |
0.0000 |
| H5 |
2.0742 |
0.8855 |
0.0000 |
|
-2.2403 |
-0.2600 |
0.0000 |
| H6 |
-0.2685 |
1.5320 |
0.0000 |
|
-0.1776 |
-1.5452 |
0.0000 |
| H7 |
-0.7728 |
-1.5250 |
0.0000 |
|
1.1741 |
1.2428 |
0.0000 |
| H8 |
-1.7732 |
-0.3627 |
0.8784 |
|
1.8032 |
-0.1557 |
0.8784 |
| H9 |
-1.7732 |
-0.3627 |
-0.8784 |
|
1.8032 |
-0.1557 |
-0.8784 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5023 |
2.5132 |
2.7719 |
3.4992 |
2.2098 |
1.0897 |
1.0917 |
1.0917 |
| C2 |
1.5023 |
|
1.3351 |
2.1136 |
2.1134 |
1.0855 |
2.1490 |
2.1509 |
2.1509 |
| C3 |
2.5132 |
1.3351 |
|
1.0828 |
1.0811 |
2.0904 |
2.6520 |
3.2272 |
3.2272 |
| H4 |
2.7719 |
2.1136 |
1.0828 |
| 1.8430 |
3.0665 |
2.4583 |
3.5300 |
3.5300 |
| H5 |
3.4992 |
2.1134 |
1.0811 |
1.8430 |
| 2.4303 |
3.7305 |
4.1392 |
4.1392 |
| H6 |
2.2098 |
1.0855 |
2.0904 |
3.0665 |
2.4303 |
| 3.0984 |
2.5741 |
2.5741 |
| H7 |
1.0897 |
2.1490 |
2.6520 |
2.4583 |
3.7305 |
3.0984 |
| 1.7673 |
1.7673 |
| H8 |
1.0917 |
2.1509 |
3.2272 |
3.5300 |
4.1392 |
2.5741 |
1.7673 |
| 1.7568 |
| H9 |
1.0917 |
2.1509 |
3.2272 |
3.5300 |
4.1392 |
2.5741 |
1.7673 |
1.7568 |
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Maximum atom distance is 4.1392Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.577 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.347 |
|
C2 |
C1 |
H7 |
111.007 |
|
C2 |
C1 |
H8 |
111.042 |
|
C2 |
C1 |
H9 |
111.042 |
|
C2 |
C3 |
H4 |
121.536 |
|
C2 |
C3 |
H5 |
121.664 |
|
C3 |
C2 |
H6 |
119.076 |
|
H4 |
C3 |
H5 |
116.800 |
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H7 |
C1 |
H8 |
108.226 |
|
H7 |
C1 |
H9 |
108.226 |
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H8 |
C1 |
H9 |
107.152 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.