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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
PBE1PBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3556 |
-1.4206 |
0.0000 |
|
-0.1839 |
1.9550 |
0.0000 |
C2 |
0.1455 |
-0.7464 |
0.0000 |
|
-0.4682 |
0.5992 |
0.0000 |
C3 |
0.0000 |
0.6333 |
0.0000 |
|
0.4782 |
-0.4152 |
0.0000 |
C4 |
-1.3102 |
1.3431 |
0.0000 |
|
0.1552 |
-1.8699 |
0.0000 |
H5 |
2.2982 |
-0.8799 |
0.0000 |
|
0.8423 |
2.3123 |
0.0000 |
H6 |
1.3989 |
-2.5042 |
0.0000 |
|
-0.9738 |
2.6981 |
0.0000 |
H7 |
-0.7676 |
-1.3444 |
0.0000 |
|
-1.5184 |
0.3018 |
0.0000 |
H8 |
0.9019 |
1.2458 |
0.0000 |
|
1.5320 |
-0.1357 |
0.0000 |
H9 |
-2.1483 |
0.6394 |
0.0000 |
|
-0.9256 |
-2.0414 |
0.0000 |
H10 |
-1.4144 |
1.9932 |
0.8791 |
|
0.5778 |
-2.3747 |
0.8791 |
H11 |
-1.4144 |
1.9932 |
-0.8791 |
|
0.5778 |
-2.3747 |
-0.8791 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.3852 |
2.4609 |
3.8398 |
1.0867 |
1.0845 |
2.1245 |
2.7047 |
4.0646 |
4.4832 |
4.4832 |
C2 |
1.3852 |
|
1.3874 |
2.5466 |
2.1569 |
2.1589 |
1.0914 |
2.1310 |
2.6800 |
3.2728 |
3.2728 |
C3 |
2.4609 |
1.3874 |
|
1.4901 |
2.7517 |
3.4352 |
2.1214 |
1.0902 |
2.1483 |
2.1500 |
2.1500 |
C4 |
3.8398 |
2.5466 |
1.4901 |
| 4.2382 |
4.7054 |
2.7417 |
2.2142 |
1.0944 |
1.0982 |
1.0982 |
H5 |
1.0867 |
2.1569 |
2.7517 |
4.2382 |
| 1.8567 |
3.1008 |
2.5433 |
4.6990 |
4.7761 |
4.7761 |
H6 |
1.0845 |
2.1589 |
3.4352 |
4.7054 |
1.8567 |
| 2.4574 |
3.7828 |
4.7397 |
5.3771 |
5.3771 |
H7 |
2.1245 |
1.0914 |
2.1214 |
2.7417 |
3.1008 |
2.4574 |
| 3.0816 |
2.4170 |
3.5114 |
3.5114 |
H8 |
2.7047 |
2.1310 |
1.0902 |
2.2142 |
2.5433 |
3.7828 |
3.0816 |
| 3.1099 |
2.5878 |
2.5878 |
H9 |
4.0646 |
2.6800 |
2.1483 |
1.0944 |
4.6990 |
4.7397 |
2.4170 |
3.1099 |
| 1.7731 |
1.7731 |
H10 |
4.4832 |
3.2728 |
2.1500 |
1.0982 |
4.7761 |
5.3771 |
3.5114 |
2.5878 |
1.7731 |
| 1.7581 |
H11 |
4.4832 |
3.2728 |
2.1500 |
1.0982 |
4.7761 |
5.3771 |
3.5114 |
2.5878 |
1.7731 |
1.7581 |
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Maximum atom distance is 5.3771Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.142 |
|
C2 |
C3 |
C4 |
124.468 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
117.656 |
|
C2 |
C1 |
H5 |
121.041 |
C2 |
C1 |
H6 |
121.411 |
|
C2 |
C3 |
H8 |
118.159 |
C3 |
C2 |
H7 |
117.202 |
|
C3 |
C4 |
H9 |
111.536 |
C3 |
C4 |
H10 |
111.430 |
|
C3 |
C4 |
H11 |
111.430 |
C4 |
C3 |
H8 |
117.373 |
|
H5 |
C1 |
H6 |
117.549 |
H9 |
C4 |
H10 |
107.933 |
|
H9 |
C4 |
H11 |
107.933 |
H10 |
C4 |
H11 |
106.342 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.