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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4664 |
0.0000 |
|
-0.2113 |
-0.4158 |
0.0000 |
| C2 |
1.3450 |
0.3027 |
0.0000 |
|
-1.3361 |
0.3394 |
0.0000 |
| C3 |
-1.0094 |
-0.6870 |
0.0000 |
|
1.2111 |
0.1553 |
0.0000 |
| H4 |
-0.4185 |
1.4884 |
0.0000 |
|
-0.3011 |
-1.5165 |
0.0000 |
| H5 |
2.2301 |
0.9474 |
0.0000 |
|
-2.4173 |
0.1656 |
0.0000 |
| H6 |
-0.4995 |
-1.6624 |
0.0000 |
|
1.1984 |
1.2558 |
0.0000 |
| H7 |
-1.6628 |
-0.6327 |
0.8912 |
|
1.7690 |
-0.1892 |
0.8912 |
| H8 |
-1.6628 |
-0.6327 |
-0.8912 |
|
1.7690 |
-0.1892 |
-0.8912 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3549 |
1.5327 |
1.1044 |
2.2814 |
2.1866 |
2.1833 |
2.1833 |
| C2 |
1.3549 |
| 2.5539 |
2.1251 |
1.0950 |
2.6951 |
3.2735 |
3.2735 |
| C3 |
1.5327 |
2.5539 |
| 2.2542 |
3.6284 |
1.1006 |
1.1064 |
1.1064 |
| H4 |
1.1044 |
2.1251 |
2.2542 |
| 2.7033 |
3.1519 |
2.6156 |
2.6156 |
| H5 |
2.2814 |
1.0950 |
3.6284 |
2.7033 |
| 3.7765 |
4.2948 |
4.2948 |
| H6 |
2.1866 |
2.6951 |
1.1006 |
3.1519 |
3.7765 |
| 1.7910 |
1.7910 |
| H7 |
2.1833 |
3.2735 |
1.1064 |
2.6156 |
4.2948 |
1.7910 |
| 1.7823 |
| H8 |
2.1833 |
3.2735 |
1.1064 |
2.6156 |
4.2948 |
1.7910 |
1.7823 |
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Maximum atom distance is 4.2948Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
124.251 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
136.992 |
|
C1 |
C3 |
H6 |
111.215 |
|
C1 |
C3 |
H7 |
110.608 |
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C1 |
C3 |
H8 |
110.608 |
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C2 |
C1 |
H4 |
119.208 |
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C3 |
C1 |
H4 |
116.541 |
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H6 |
C3 |
H7 |
108.490 |
|
H6 |
C3 |
H8 |
108.490 |
|
H7 |
C3 |
H8 |
107.310 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.