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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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Geometry for CH3CHCH (1-propenyl radical)
2A' CS
1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4451 |
0.0000 |
|
0.2046 |
0.3953 |
0.0000 |
| C2 |
1.3069 |
0.3478 |
0.0000 |
|
1.3205 |
-0.2918 |
0.0000 |
| C3 |
-0.9747 |
-0.7051 |
0.0000 |
|
-1.1897 |
-0.1782 |
0.0000 |
| H4 |
-0.4525 |
1.4481 |
0.0000 |
|
0.2636 |
1.4940 |
0.0000 |
| H5 |
2.1641 |
1.0085 |
0.0000 |
|
2.3855 |
-0.0990 |
0.0000 |
| H6 |
-0.4541 |
-1.6655 |
0.0000 |
|
-1.1688 |
-1.2705 |
0.0000 |
| H7 |
-1.6254 |
-0.6591 |
0.8819 |
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-1.7464 |
0.1617 |
0.8819 |
| H8 |
-1.6254 |
-0.6591 |
-0.8819 |
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-1.7464 |
0.1617 |
-0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3105 |
1.5077 |
1.1003 |
2.2363 |
2.1590 |
2.1538 |
2.1538 |
| C2 |
1.3105 |
| 2.5128 |
2.0751 |
1.0823 |
2.6748 |
3.2233 |
3.2233 |
| C3 |
1.5077 |
2.5128 |
| 2.2156 |
3.5761 |
1.0925 |
1.0969 |
1.0969 |
| H4 |
1.1003 |
2.0751 |
2.2156 |
| 2.6533 |
3.1136 |
2.5677 |
2.5677 |
| H5 |
2.2363 |
1.0823 |
3.5761 |
2.6533 |
| 3.7424 |
4.2331 |
4.2331 |
| H6 |
2.1590 |
2.6748 |
1.0925 |
3.1136 |
3.7424 |
| 1.7783 |
1.7783 |
| H7 |
2.1538 |
3.2233 |
1.0969 |
2.5677 |
4.2331 |
1.7783 |
| 1.7637 |
| H8 |
2.1538 |
3.2233 |
1.0969 |
2.5677 |
4.2331 |
1.7783 |
1.7637 |
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Maximum atom distance is 4.2331Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
125.446 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
136.089 |
|
C1 |
C3 |
H6 |
111.105 |
|
C1 |
C3 |
H7 |
110.716 |
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C1 |
C3 |
H8 |
110.716 |
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C2 |
C1 |
H4 |
118.240 |
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C3 |
C1 |
H4 |
116.314 |
|
H6 |
C3 |
H7 |
108.549 |
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H6 |
C3 |
H8 |
108.549 |
|
H7 |
C3 |
H8 |
107.079 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.