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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
CCSD(T)/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.4554 |
|
0.4554 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
1.5549 |
|
1.5549 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.2399 |
-0.2010 |
|
-0.2010 |
0.0000 |
1.2399 |
C4 |
0.0000 |
-1.2399 |
-0.2010 |
|
-0.2010 |
0.0000 |
-1.2399 |
H5 |
0.0000 |
2.1805 |
0.3589 |
|
0.3589 |
0.0000 |
2.1805 |
H6 |
0.0000 |
-2.1805 |
0.3589 |
|
0.3589 |
0.0000 |
-2.1805 |
H7 |
0.0000 |
1.2950 |
-1.2966 |
|
-1.2966 |
0.0000 |
1.2950 |
H8 |
0.0000 |
-1.2950 |
-1.2966 |
|
-1.2966 |
0.0000 |
-1.2950 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.0995 |
1.4030 |
1.4030 |
2.1827 |
2.1827 |
2.1787 |
2.1787 |
H2 |
1.0995 |
| 2.1496 |
2.1496 |
2.4870 |
2.4870 |
3.1318 |
3.1318 |
C3 |
1.4030 |
2.1496 |
| 2.4798 |
1.0946 |
3.4659 |
1.0970 |
2.7615 |
C4 |
1.4030 |
2.1496 |
2.4798 |
| 3.4659 |
1.0946 |
2.7615 |
1.0970 |
H5 |
2.1827 |
2.4870 |
1.0946 |
3.4659 |
| 4.3611 |
1.8774 |
3.8497 |
H6 |
2.1827 |
2.4870 |
3.4659 |
1.0946 |
4.3611 |
| 3.8497 |
1.8774 |
H7 |
2.1787 |
3.1318 |
1.0970 |
2.7615 |
1.8774 |
3.8497 |
| 2.5900 |
H8 |
2.1787 |
3.1318 |
2.7615 |
1.0970 |
3.8497 |
1.8774 |
2.5900 |
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Maximum atom distance is 4.3611Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
C1 |
C4 |
124.203 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
121.340 |
|
C1 |
C3 |
H7 |
120.777 |
C1 |
C4 |
H6 |
121.340 |
|
C1 |
C4 |
H8 |
120.777 |
H2 |
C1 |
C3 |
117.899 |
|
H2 |
C1 |
C4 |
117.899 |
H5 |
C3 |
H7 |
117.883 |
|
H6 |
C4 |
H8 |
117.883 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.