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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
MP4=FULL/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 |
0.4508 |
|
0.4508 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5487 |
|
1.5487 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2323 |
-0.1991 |
|
-0.1991 |
0.0000 |
1.2323 |
| C4 |
0.0000 |
-1.2323 |
-0.1991 |
|
-0.1991 |
0.0000 |
-1.2323 |
| H5 |
0.0000 |
2.1709 |
0.3605 |
|
0.3605 |
0.0000 |
2.1709 |
| H6 |
0.0000 |
-2.1709 |
0.3605 |
|
0.3605 |
0.0000 |
-2.1709 |
| H7 |
0.0000 |
1.2889 |
-1.2928 |
|
-1.2928 |
0.0000 |
1.2889 |
| H8 |
0.0000 |
-1.2889 |
-1.2928 |
|
-1.2928 |
0.0000 |
-1.2889 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.0979 |
1.3932 |
1.3932 |
2.1727 |
2.1727 |
2.1683 |
2.1683 |
| H2 |
1.0979 |
| 2.1386 |
2.1386 |
2.4748 |
2.4748 |
3.1202 |
3.1202 |
| C3 |
1.3932 |
2.1386 |
| 2.4647 |
1.0927 |
3.4489 |
1.0952 |
2.7483 |
| C4 |
1.3932 |
2.1386 |
2.4647 |
| 3.4489 |
1.0927 |
2.7483 |
1.0952 |
| H5 |
2.1727 |
2.4748 |
1.0927 |
3.4489 |
| 4.3417 |
1.8739 |
3.8346 |
| H6 |
2.1727 |
2.4748 |
3.4489 |
1.0927 |
4.3417 |
| 3.8346 |
1.8739 |
| H7 |
2.1683 |
3.1202 |
1.0952 |
2.7483 |
1.8739 |
3.8346 |
| 2.5778 |
| H8 |
2.1683 |
3.1202 |
2.7483 |
1.0952 |
3.8346 |
1.8739 |
2.5778 |
|
Maximum atom distance is 4.3417Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.388 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.387 |
|
C1 |
C3 |
H7 |
120.768 |
|
C1 |
C4 |
H6 |
121.387 |
|
C1 |
C4 |
H8 |
120.768 |
|
H2 |
C1 |
C3 |
117.806 |
|
H2 |
C1 |
C4 |
117.806 |
|
H5 |
C3 |
H7 |
117.845 |
|
H6 |
C4 |
H8 |
117.845 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.