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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 C3H5 (Allyl radical)
2A2 C2V
1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4647 |
|
0.4647 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5666 |
|
1.5666 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2597 |
-0.2049 |
|
-0.2049 |
0.0000 |
1.2597 |
| C4 |
0.0000 |
-1.2597 |
-0.2049 |
|
-0.2049 |
0.0000 |
-1.2597 |
| H5 |
0.0000 |
2.2057 |
0.3554 |
|
0.3554 |
0.0000 |
2.2057 |
| H6 |
0.0000 |
-2.2057 |
0.3554 |
|
0.3554 |
0.0000 |
-2.2057 |
| H7 |
0.0000 |
1.3178 |
-1.3032 |
|
-1.3032 |
0.0000 |
1.3178 |
| H8 |
0.0000 |
-1.3178 |
-1.3032 |
|
-1.3032 |
0.0000 |
-1.3178 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1019 |
1.4266 |
1.4266 |
2.2084 |
2.2084 |
2.2050 |
2.2050 |
| H2 |
1.1019 |
| 2.1737 |
2.1737 |
2.5164 |
2.5164 |
3.1579 |
3.1579 |
| C3 |
1.4266 |
2.1737 |
| 2.5195 |
1.0994 |
3.5104 |
1.0998 |
2.8018 |
| C4 |
1.4266 |
2.1737 |
2.5195 |
| 3.5104 |
1.0994 |
2.8018 |
1.0998 |
| H5 |
2.2084 |
2.5164 |
1.0994 |
3.5104 |
| 4.4114 |
1.8812 |
3.8943 |
| H6 |
2.2084 |
2.5164 |
3.5104 |
1.0994 |
4.4114 |
| 3.8943 |
1.8812 |
| H7 |
2.2050 |
3.1579 |
1.0998 |
2.8018 |
1.8812 |
3.8943 |
| 2.6356 |
| H8 |
2.2050 |
3.1579 |
2.8018 |
1.0998 |
3.8943 |
1.8812 |
2.6356 |
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Maximum atom distance is 4.4114Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.017 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.371 |
|
C1 |
C3 |
H7 |
121.019 |
|
C1 |
C4 |
H6 |
121.371 |
|
C1 |
C4 |
H8 |
121.019 |
|
H2 |
C1 |
C3 |
117.991 |
|
H2 |
C1 |
C4 |
117.991 |
|
H5 |
C3 |
H7 |
117.610 |
|
H6 |
C4 |
H8 |
117.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.