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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
MP3/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.4473 |
|
0.0000 |
0.4473 |
0.0000 |
H2 |
0.0000 |
0.0000 |
1.5364 |
|
0.0000 |
1.5364 |
0.0000 |
C3 |
0.0000 |
1.2214 |
-0.1969 |
|
1.2214 |
-0.1969 |
0.0000 |
C4 |
0.0000 |
-1.2214 |
-0.1969 |
|
-1.2214 |
-0.1969 |
0.0000 |
H5 |
0.0000 |
2.1557 |
0.3519 |
|
2.1557 |
0.3519 |
0.0000 |
H6 |
0.0000 |
-2.1557 |
0.3519 |
|
-2.1557 |
0.3519 |
0.0000 |
H7 |
0.0000 |
1.2830 |
-1.2807 |
|
1.2830 |
-1.2807 |
0.0000 |
H8 |
0.0000 |
-1.2830 |
-1.2807 |
|
-1.2830 |
-1.2807 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.0891 |
1.3808 |
1.3808 |
2.1578 |
2.1578 |
2.1522 |
2.1522 |
H2 |
1.0891 |
| 2.1203 |
2.1203 |
2.4597 |
2.4597 |
3.0955 |
3.0955 |
C3 |
1.3808 |
2.1203 |
| 2.4427 |
1.0835 |
3.4213 |
1.0856 |
2.7288 |
C4 |
1.3808 |
2.1203 |
2.4427 |
| 3.4213 |
1.0835 |
2.7288 |
1.0856 |
H5 |
2.1578 |
2.4597 |
1.0835 |
3.4213 |
| 4.3113 |
1.8511 |
3.8065 |
H6 |
2.1578 |
2.4597 |
3.4213 |
1.0835 |
4.3113 |
| 3.8065 |
1.8511 |
H7 |
2.1522 |
3.0955 |
1.0856 |
2.7288 |
1.8511 |
3.8065 |
| 2.5660 |
H8 |
2.1522 |
3.0955 |
2.7288 |
1.0856 |
3.8065 |
1.8511 |
2.5660 |
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Maximum atom distance is 4.3113Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
C1 |
C4 |
124.385 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
121.767 |
|
C1 |
C3 |
H7 |
121.063 |
C1 |
C4 |
H6 |
121.767 |
|
C1 |
C4 |
H8 |
121.063 |
H2 |
C1 |
C3 |
117.807 |
|
H2 |
C1 |
C4 |
117.807 |
H5 |
C3 |
H7 |
117.170 |
|
H6 |
C4 |
H8 |
117.170 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.