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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
BLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4516 |
|
0.0000 |
0.4516 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5602 |
|
0.0000 |
1.5602 |
0.0000 |
| C3 |
0.0000 |
1.2489 |
-0.2001 |
|
1.2489 |
-0.2001 |
0.0000 |
| C4 |
0.0000 |
-1.2489 |
-0.2001 |
|
-1.2489 |
-0.2001 |
0.0000 |
| H5 |
0.0000 |
2.1950 |
0.3677 |
|
2.1950 |
0.3677 |
0.0000 |
| H6 |
0.0000 |
-2.1950 |
0.3677 |
|
-2.1950 |
0.3677 |
0.0000 |
| H7 |
0.0000 |
1.3216 |
-1.3019 |
|
1.3216 |
-1.3019 |
0.0000 |
| H8 |
0.0000 |
-1.3216 |
-1.3019 |
|
-1.3216 |
-1.3019 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1086 |
1.4087 |
1.4087 |
2.1966 |
2.1966 |
2.1958 |
2.1958 |
| H2 |
1.1086 |
| 2.1584 |
2.1584 |
2.4980 |
2.4980 |
3.1525 |
3.1525 |
| C3 |
1.4087 |
2.1584 |
| 2.4978 |
1.1034 |
3.4904 |
1.1042 |
2.7967 |
| C4 |
1.4087 |
2.1584 |
2.4978 |
| 3.4904 |
1.1034 |
2.7967 |
1.1042 |
| H5 |
2.1966 |
2.4980 |
1.1034 |
3.4904 |
| 4.3899 |
1.8842 |
3.8928 |
| H6 |
2.1966 |
2.4980 |
3.4904 |
1.1034 |
4.3899 |
| 3.8928 |
1.8842 |
| H7 |
2.1958 |
3.1525 |
1.1042 |
2.7967 |
1.8842 |
3.8928 |
| 2.6433 |
| H8 |
2.1958 |
3.1525 |
2.7967 |
1.1042 |
3.8928 |
1.8842 |
2.6433 |
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Maximum atom distance is 4.3899Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.886 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.470 |
|
C1 |
C3 |
H7 |
121.333 |
|
C1 |
C4 |
H6 |
121.470 |
|
C1 |
C4 |
H8 |
121.333 |
|
H2 |
C1 |
C3 |
117.557 |
|
H2 |
C1 |
C4 |
117.557 |
|
H5 |
C3 |
H7 |
117.197 |
|
H6 |
C4 |
H8 |
117.197 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.