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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
M06-2X/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4620 |
0.0000 |
|
0.2157 |
0.4085 |
0.0000 |
| C2 |
1.3096 |
0.3375 |
0.0000 |
|
1.3157 |
-0.3129 |
0.0000 |
| C3 |
-0.9719 |
-0.7169 |
0.0000 |
|
-1.1942 |
-0.1802 |
0.0000 |
| H4 |
-0.4714 |
1.4555 |
0.0000 |
|
0.2626 |
1.5072 |
0.0000 |
| H5 |
2.1135 |
1.0811 |
0.0000 |
|
2.3738 |
-0.0306 |
0.0000 |
| H6 |
-0.4303 |
-1.6685 |
0.0000 |
|
-1.1595 |
-1.2746 |
0.0000 |
| H7 |
-1.6189 |
-0.6818 |
0.8865 |
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-1.7499 |
0.1528 |
0.8865 |
| H8 |
-1.6189 |
-0.6818 |
-0.8865 |
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-1.7499 |
0.1528 |
-0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3155 |
1.5278 |
1.0997 |
2.2024 |
2.1734 |
2.1714 |
2.1714 |
| C2 |
1.3155 |
| 2.5134 |
2.1029 |
1.0951 |
2.6554 |
3.2250 |
3.2250 |
| C3 |
1.5278 |
2.5134 |
| 2.2293 |
3.5711 |
1.0949 |
1.0980 |
1.0980 |
| H4 |
1.0997 |
2.1029 |
2.2293 |
| 2.6119 |
3.1242 |
2.5828 |
2.5828 |
| H5 |
2.2024 |
1.0951 |
3.5711 |
2.6119 |
| 3.7459 |
4.2219 |
4.2219 |
| H6 |
2.1734 |
2.6554 |
1.0949 |
3.1242 |
3.7459 |
| 1.7811 |
1.7811 |
| H7 |
2.1714 |
3.2250 |
1.0980 |
2.5828 |
4.2219 |
1.7811 |
| 1.7730 |
| H8 |
2.1714 |
3.2250 |
1.0980 |
2.5828 |
4.2219 |
1.7811 |
1.7730 |
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Maximum atom distance is 4.2219Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
124.077 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
131.803 |
|
C1 |
C3 |
H6 |
110.847 |
|
C1 |
C3 |
H7 |
110.498 |
|
C1 |
C3 |
H8 |
110.498 |
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C2 |
C1 |
H4 |
120.812 |
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C3 |
C1 |
H4 |
115.111 |
|
H6 |
C3 |
H7 |
108.616 |
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H6 |
C3 |
H8 |
108.616 |
|
H7 |
C3 |
H8 |
107.676 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.