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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
LSDA/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.4416 |
|
0.4416 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
1.5388 |
|
1.5388 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.2170 |
-0.1949 |
|
-0.1949 |
0.0000 |
1.2170 |
C4 |
0.0000 |
-1.2170 |
-0.1949 |
|
-0.1949 |
0.0000 |
-1.2170 |
H5 |
0.0000 |
2.1548 |
0.3621 |
|
0.3621 |
0.0000 |
2.1548 |
H6 |
0.0000 |
-2.1548 |
0.3621 |
|
0.3621 |
0.0000 |
-2.1548 |
H7 |
0.0000 |
1.2753 |
-1.2869 |
|
-1.2869 |
0.0000 |
1.2753 |
H8 |
0.0000 |
-1.2753 |
-1.2869 |
|
-1.2869 |
0.0000 |
-1.2753 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.0971 |
1.3734 |
1.3734 |
2.1562 |
2.1562 |
2.1481 |
2.1481 |
H2 |
1.0971 |
| 2.1182 |
2.1182 |
2.4551 |
2.4551 |
3.1001 |
3.1001 |
C3 |
1.3734 |
2.1182 |
| 2.4340 |
1.0907 |
3.4174 |
1.0936 |
2.7210 |
C4 |
1.3734 |
2.1182 |
2.4340 |
| 3.4174 |
1.0907 |
2.7210 |
1.0936 |
H5 |
2.1562 |
2.4551 |
1.0907 |
3.4174 |
| 4.3095 |
1.8688 |
3.8059 |
H6 |
2.1562 |
2.4551 |
3.4174 |
1.0907 |
4.3095 |
| 3.8059 |
1.8688 |
H7 |
2.1481 |
3.1001 |
1.0936 |
2.7210 |
1.8688 |
3.8059 |
| 2.5506 |
H8 |
2.1481 |
3.1001 |
2.7210 |
1.0936 |
3.8059 |
1.8688 |
2.5506 |
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Maximum atom distance is 4.3095Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
C1 |
C4 |
124.777 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
121.681 |
|
C1 |
C3 |
H7 |
120.669 |
C1 |
C4 |
H6 |
121.681 |
|
C1 |
C4 |
H8 |
120.669 |
H2 |
C1 |
C3 |
117.612 |
|
H2 |
C1 |
C4 |
117.612 |
H5 |
C3 |
H7 |
117.650 |
|
H6 |
C4 |
H8 |
117.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.