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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)
2A" CS
1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N
TPSSh/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4455 |
0.0000 |
|
-0.0001 |
-0.4455 |
0.0000 |
| H2 |
0.0002 |
1.5350 |
0.0000 |
|
-0.0004 |
-1.5350 |
0.0000 |
| C3 |
-1.2356 |
-0.1971 |
0.0000 |
|
1.2356 |
0.1969 |
0.0000 |
| C4 |
1.2355 |
-0.1971 |
0.0000 |
|
-1.2355 |
0.1972 |
0.0000 |
| H5 |
-2.1660 |
0.3599 |
0.0000 |
|
2.1659 |
-0.3602 |
0.0000 |
| H6 |
2.1659 |
0.3598 |
0.0000 |
|
-2.1659 |
-0.3595 |
0.0000 |
| H7 |
-1.3061 |
-1.2812 |
0.0000 |
|
1.3063 |
1.2810 |
0.0000 |
| H8 |
1.3065 |
-1.2812 |
0.0000 |
|
-1.3063 |
1.2813 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.0896 |
1.3927 |
1.3926 |
2.1677 |
2.1676 |
2.1650 |
2.1652 |
| H2 |
1.0896 |
| 2.1277 |
2.1275 |
2.4644 |
2.4640 |
3.1044 |
3.1044 |
| C3 |
1.3927 |
2.1277 |
| 2.4710 |
1.0844 |
3.4467 |
1.0864 |
2.7635 |
| C4 |
1.3926 |
2.1275 |
2.4710 |
| 3.4467 |
1.0843 |
2.7631 |
1.0864 |
| H5 |
2.1677 |
2.4644 |
1.0844 |
3.4467 |
| 4.3319 |
1.8527 |
3.8407 |
| H6 |
2.1676 |
2.4640 |
3.4467 |
1.0843 |
4.3319 |
| 3.8403 |
1.8524 |
| H7 |
2.1650 |
3.1044 |
1.0864 |
2.7631 |
1.8527 |
3.8403 |
| 2.6126 |
| H8 |
2.1652 |
3.1044 |
2.7635 |
1.0864 |
3.8407 |
1.8524 |
2.6126 |
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Maximum atom distance is 4.3319Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
125.046 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.615 |
|
C1 |
C3 |
H7 |
121.201 |
|
C1 |
C4 |
H6 |
121.620 |
|
C1 |
C4 |
H8 |
121.225 |
|
H2 |
C1 |
C3 |
117.486 |
|
H2 |
C1 |
C4 |
117.468 |
|
H5 |
C3 |
H7 |
117.184 |
|
H6 |
C4 |
H8 |
117.155 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.