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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3585 |
-1.4312 |
0.0000 |
|
-1.9712 |
0.0911 |
0.0000 |
| C2 |
0.1511 |
-0.7477 |
0.0000 |
|
-0.6644 |
-0.3749 |
0.0000 |
| C3 |
0.0000 |
0.6356 |
0.0000 |
|
0.4807 |
0.4158 |
0.0000 |
| C4 |
-1.3161 |
1.3507 |
0.0000 |
|
1.8825 |
-0.1117 |
0.0000 |
| H5 |
2.3084 |
-0.8997 |
0.0000 |
|
-2.1907 |
1.1573 |
0.0000 |
| H6 |
1.3945 |
-2.5167 |
0.0000 |
|
-2.8157 |
-0.5918 |
0.0000 |
| H7 |
-0.7650 |
-1.3457 |
0.0000 |
|
-0.5173 |
-1.4589 |
0.0000 |
| H8 |
0.9010 |
1.2531 |
0.0000 |
|
0.3583 |
1.5012 |
0.0000 |
| H9 |
-2.1599 |
0.6502 |
0.0000 |
|
1.9048 |
-1.2082 |
0.0000 |
| H10 |
-1.4202 |
2.0071 |
0.8792 |
|
2.4471 |
0.2390 |
0.8792 |
| H11 |
-1.4202 |
2.0071 |
-0.8792 |
|
2.4471 |
0.2390 |
-0.8792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3875 |
2.4733 |
3.8591 |
1.0885 |
1.0861 |
2.1252 |
2.7231 |
4.0880 |
4.5074 |
4.5074 |
| C2 |
1.3875 |
|
1.3916 |
2.5605 |
2.1627 |
2.1622 |
1.0940 |
2.1368 |
2.7009 |
3.2911 |
3.2911 |
| C3 |
2.4733 |
1.3916 |
|
1.4978 |
2.7724 |
3.4470 |
2.1239 |
1.0923 |
2.1599 |
2.1613 |
2.1613 |
| C4 |
3.8591 |
2.5605 |
1.4978 |
| 4.2663 |
4.7227 |
2.7522 |
2.2192 |
1.0967 |
1.1022 |
1.1022 |
| H5 |
1.0885 |
2.1627 |
2.7724 |
4.2663 |
| 1.8574 |
3.1056 |
2.5721 |
4.7295 |
4.8089 |
4.8089 |
| H6 |
1.0861 |
2.1622 |
3.4470 |
4.7227 |
1.8574 |
| 2.4565 |
3.8020 |
4.7605 |
5.4000 |
5.4000 |
| H7 |
2.1252 |
1.0940 |
2.1239 |
2.7522 |
3.1056 |
2.4565 |
| 3.0870 |
2.4351 |
3.5276 |
3.5276 |
| H8 |
2.7231 |
2.1368 |
1.0923 |
2.2192 |
2.5721 |
3.8020 |
3.0870 |
| 3.1197 |
2.5942 |
2.5942 |
| H9 |
4.0880 |
2.7009 |
2.1599 |
1.0967 |
4.7295 |
4.7605 |
2.4351 |
3.1197 |
| 1.7780 |
1.7780 |
| H10 |
4.5074 |
3.2911 |
2.1613 |
1.1022 |
4.8089 |
5.4000 |
3.5276 |
2.5942 |
1.7780 |
| 1.7585 |
| H11 |
4.5074 |
3.2911 |
2.1613 |
1.1022 |
4.8089 |
5.4000 |
3.5276 |
2.5942 |
1.7780 |
1.7585 |
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Maximum atom distance is 5.4000Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.748 |
|
C2 |
C3 |
C4 |
124.753 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
117.350 |
|
C2 |
C1 |
H5 |
121.256 |
|
C2 |
C1 |
H6 |
121.412 |
|
C2 |
C3 |
H8 |
118.192 |
|
C3 |
C2 |
H7 |
116.902 |
|
C3 |
C4 |
H9 |
111.783 |
|
C3 |
C4 |
H10 |
111.555 |
|
C3 |
C4 |
H11 |
111.555 |
|
C4 |
C3 |
H8 |
117.055 |
|
H5 |
C1 |
H6 |
117.333 |
|
H9 |
C4 |
H10 |
107.918 |
|
H9 |
C4 |
H11 |
107.918 |
|
H10 |
C4 |
H11 |
105.832 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.