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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3580 |
-1.4337 |
0.0000 |
|
-0.1911 |
1.9655 |
0.0000 |
| C2 |
0.1469 |
-0.7500 |
0.0000 |
|
-0.4696 |
0.6029 |
0.0000 |
| C3 |
0.0000 |
0.6374 |
0.0000 |
|
0.4811 |
-0.4182 |
0.0000 |
| C4 |
-1.3122 |
1.3532 |
0.0000 |
|
0.1604 |
-1.8781 |
0.0000 |
| H5 |
2.3121 |
-0.8963 |
0.0000 |
|
0.8404 |
2.3330 |
0.0000 |
| H6 |
1.3989 |
-2.5256 |
0.0000 |
|
-0.9884 |
2.7127 |
0.0000 |
| H7 |
-0.7767 |
-1.3483 |
0.0000 |
|
-1.5271 |
0.2984 |
0.0000 |
| H8 |
0.9095 |
1.2542 |
0.0000 |
|
1.5432 |
-0.1364 |
0.0000 |
| H9 |
-2.1613 |
0.6486 |
0.0000 |
|
-0.9284 |
-2.0567 |
0.0000 |
| H10 |
-1.4194 |
2.0129 |
0.8842 |
|
0.5880 |
-2.3918 |
0.8842 |
| H11 |
-1.4194 |
2.0129 |
-0.8842 |
|
0.5880 |
-2.3918 |
-0.8842 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3908 |
2.4766 |
3.8596 |
1.0951 |
1.0927 |
2.1364 |
2.7250 |
4.0892 |
4.5139 |
4.5139 |
| C2 |
1.3908 |
|
1.3951 |
2.5597 |
2.1702 |
2.1726 |
1.1005 |
2.1443 |
2.6989 |
3.2968 |
3.2968 |
| C3 |
2.4766 |
1.3951 |
|
1.4947 |
2.7746 |
3.4585 |
2.1322 |
1.0989 |
2.1613 |
2.1653 |
2.1653 |
| C4 |
3.8596 |
2.5597 |
1.4947 |
| 4.2657 |
4.7323 |
2.7541 |
2.2238 |
1.1034 |
1.1084 |
1.1084 |
| H5 |
1.0951 |
2.1702 |
2.7746 |
4.2657 |
| 1.8678 |
3.1217 |
2.5675 |
4.7327 |
4.8135 |
4.8135 |
| H6 |
1.0927 |
2.1726 |
3.4585 |
4.7323 |
1.8678 |
| 2.4736 |
3.8113 |
4.7697 |
5.4150 |
5.4150 |
| H7 |
2.1364 |
1.1005 |
2.1322 |
2.7541 |
3.1217 |
2.4736 |
| 3.1009 |
2.4300 |
3.5345 |
3.5345 |
| H8 |
2.7250 |
2.1443 |
1.0989 |
2.2238 |
2.5675 |
3.8113 |
3.1009 |
| 3.1299 |
2.6040 |
2.6040 |
| H9 |
4.0892 |
2.6989 |
2.1613 |
1.1034 |
4.7327 |
4.7697 |
2.4300 |
3.1299 |
| 1.7870 |
1.7870 |
| H10 |
4.5139 |
3.2968 |
2.1653 |
1.1084 |
4.8135 |
5.4150 |
3.5345 |
2.6040 |
1.7870 |
| 1.7683 |
| H11 |
4.5139 |
3.2968 |
2.1653 |
1.1084 |
4.8135 |
5.4150 |
3.5345 |
2.6040 |
1.7870 |
1.7683 |
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Maximum atom distance is 5.4150Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.493 |
|
C2 |
C3 |
C4 |
124.657 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
117.614 |
|
C2 |
C1 |
H5 |
121.164 |
|
C2 |
C1 |
H6 |
121.592 |
|
C2 |
C3 |
H8 |
118.099 |
|
C3 |
C2 |
H7 |
116.894 |
|
C3 |
C4 |
H9 |
111.704 |
|
C3 |
C4 |
H10 |
111.713 |
|
C3 |
C4 |
H11 |
111.713 |
|
C4 |
C3 |
H8 |
117.245 |
|
H5 |
C1 |
H6 |
117.244 |
|
H9 |
C4 |
H10 |
107.797 |
|
H9 |
C4 |
H11 |
107.797 |
|
H10 |
C4 |
H11 |
105.824 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.