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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 CH3CHCHCH2 (methylallyl radical)
2A" CS
1910171554
InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3 INChIKey=CRPTXKKKIGGDBX-UHFFFAOYSA-N
CCSD=FULL/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3655 |
-1.4062 |
0.0000 |
|
-0.1565 |
1.9539 |
0.0000 |
C2 |
0.1482 |
-0.7457 |
0.0000 |
|
-0.4628 |
0.6032 |
0.0000 |
C3 |
0.0000 |
0.6314 |
0.0000 |
|
0.4747 |
-0.4164 |
0.0000 |
C4 |
-1.3219 |
1.3328 |
0.0000 |
|
0.1300 |
-1.8727 |
0.0000 |
H5 |
2.2979 |
-0.8566 |
0.0000 |
|
0.8716 |
2.2922 |
0.0000 |
H6 |
1.4198 |
-2.4851 |
0.0000 |
|
-0.9316 |
2.7062 |
0.0000 |
H7 |
-0.7559 |
-1.3488 |
0.0000 |
|
-1.5124 |
0.3214 |
0.0000 |
H8 |
0.8936 |
1.2484 |
0.0000 |
|
1.5277 |
-0.1516 |
0.0000 |
H9 |
-2.1465 |
0.6185 |
0.0000 |
|
-0.9508 |
-2.0214 |
0.0000 |
H10 |
-1.4300 |
1.9749 |
0.8791 |
|
0.5414 |
-2.3774 |
0.8791 |
H11 |
-1.4300 |
1.9749 |
-0.8791 |
|
0.5414 |
-2.3774 |
-0.8791 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.3850 |
2.4529 |
3.8373 |
1.0823 |
1.0802 |
2.1222 |
2.6962 |
4.0539 |
4.4744 |
4.4744 |
C2 |
1.3850 |
|
1.3851 |
2.5458 |
2.1525 |
2.1547 |
1.0868 |
2.1288 |
2.6696 |
3.2658 |
3.2658 |
C3 |
2.4529 |
1.3851 |
|
1.4964 |
2.7376 |
3.4247 |
2.1196 |
1.0859 |
2.1466 |
2.1500 |
2.1500 |
C4 |
3.8373 |
2.5458 |
1.4964 |
| 4.2304 |
4.7004 |
2.7407 |
2.2171 |
1.0910 |
1.0940 |
1.0940 |
H5 |
1.0823 |
2.1525 |
2.7376 |
4.2304 |
| 1.8502 |
3.0932 |
2.5304 |
4.6828 |
4.7631 |
4.7631 |
H6 |
1.0802 |
2.1547 |
3.4247 |
4.7004 |
1.8502 |
| 2.4546 |
3.7704 |
4.7277 |
5.3653 |
5.3653 |
H7 |
2.1222 |
1.0868 |
2.1196 |
2.7407 |
3.0932 |
2.4546 |
| 3.0767 |
2.4092 |
3.5034 |
3.5034 |
H8 |
2.6962 |
2.1288 |
1.0859 |
2.2171 |
2.5304 |
3.7704 |
3.0767 |
| 3.1047 |
2.5884 |
2.5884 |
H9 |
4.0539 |
2.6696 |
2.1466 |
1.0910 |
4.6828 |
4.7277 |
2.4092 |
3.1047 |
| 1.7680 |
1.7680 |
H10 |
4.4744 |
3.2658 |
2.1500 |
1.0940 |
4.7631 |
5.3653 |
3.5034 |
2.5884 |
1.7680 |
| 1.7582 |
H11 |
4.4744 |
3.2658 |
2.1500 |
1.0940 |
4.7631 |
5.3653 |
3.5034 |
2.5884 |
1.7680 |
1.7582 |
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Maximum atom distance is 5.3653Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.628 |
|
C2 |
C3 |
C4 |
124.091 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
117.808 |
|
C2 |
C1 |
H5 |
120.994 |
C2 |
C1 |
H6 |
121.366 |
|
C2 |
C3 |
H8 |
118.478 |
C3 |
C2 |
H7 |
117.563 |
|
C3 |
C4 |
H9 |
111.152 |
C3 |
C4 |
H10 |
111.249 |
|
C3 |
C4 |
H11 |
111.249 |
C4 |
C3 |
H8 |
117.431 |
|
H5 |
C1 |
H6 |
117.640 |
H9 |
C4 |
H10 |
108.034 |
|
H9 |
C4 |
H11 |
108.034 |
H10 |
C4 |
H11 |
106.944 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.