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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
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3618 |
-1.4008 |
0.0000 |
|
-0.1493 |
1.9479 |
0.0000 |
| C2 |
0.1506 |
-0.7415 |
0.0000 |
|
-0.4563 |
0.6036 |
0.0000 |
| C3 |
0.0000 |
0.6273 |
0.0000 |
|
0.4703 |
-0.4151 |
0.0000 |
| C4 |
-1.3206 |
1.3277 |
0.0000 |
|
0.1217 |
-1.8686 |
0.0000 |
| H5 |
2.2930 |
-0.8512 |
0.0000 |
|
0.8789 |
2.2825 |
0.0000 |
| H6 |
1.4138 |
-2.4788 |
0.0000 |
|
-0.9231 |
2.7002 |
0.0000 |
| H7 |
-0.7527 |
-1.3434 |
0.0000 |
|
-1.5053 |
0.3245 |
0.0000 |
| H8 |
0.8933 |
1.2420 |
0.0000 |
|
1.5223 |
-0.1520 |
0.0000 |
| H9 |
-2.1445 |
0.6142 |
0.0000 |
|
-0.9585 |
-2.0143 |
0.0000 |
| H10 |
-1.4269 |
1.9706 |
0.8776 |
|
0.5334 |
-2.3738 |
0.8776 |
| H11 |
-1.4269 |
1.9706 |
-0.8776 |
|
0.5334 |
-2.3738 |
-0.8776 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3790 |
2.4429 |
3.8262 |
1.0813 |
1.0792 |
2.1153 |
2.6840 |
4.0440 |
4.4624 |
4.4624 |
| C2 |
1.3790 |
|
1.3770 |
2.5388 |
2.1451 |
2.1480 |
1.0855 |
2.1179 |
2.6656 |
3.2579 |
3.2579 |
| C3 |
2.4429 |
1.3770 |
|
1.4948 |
2.7283 |
3.4127 |
2.1095 |
1.0843 |
2.1446 |
2.1472 |
2.1472 |
| C4 |
3.8262 |
2.5388 |
1.4948 |
| 4.2196 |
4.6868 |
2.7307 |
2.2155 |
1.0899 |
1.0931 |
1.0931 |
| H5 |
1.0813 |
2.1451 |
2.7283 |
4.2196 |
| 1.8498 |
3.0852 |
2.5181 |
4.6732 |
4.7508 |
4.7508 |
| H6 |
1.0792 |
2.1480 |
3.4127 |
4.6868 |
1.8498 |
| 2.4461 |
3.7570 |
4.7147 |
5.3513 |
5.3513 |
| H7 |
2.1153 |
1.0855 |
2.1095 |
2.7307 |
3.0852 |
2.4461 |
| 3.0649 |
2.4019 |
3.4939 |
3.4939 |
| H8 |
2.6840 |
2.1179 |
1.0843 |
2.2155 |
2.5181 |
3.7570 |
3.0649 |
| 3.1020 |
2.5854 |
2.5854 |
| H9 |
4.0440 |
2.6656 |
2.1446 |
1.0899 |
4.6732 |
4.7147 |
2.4019 |
3.1020 |
| 1.7678 |
1.7678 |
| H10 |
4.4624 |
3.2579 |
2.1472 |
1.0931 |
4.7508 |
5.3513 |
3.4939 |
2.5854 |
1.7678 |
| 1.7552 |
| H11 |
4.4624 |
3.2579 |
2.1472 |
1.0931 |
4.7508 |
5.3513 |
3.4939 |
2.5854 |
1.7678 |
1.7552 |
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Maximum atom distance is 5.3513Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.846 |
|
C2 |
C3 |
C4 |
124.220 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
117.761 |
|
C2 |
C1 |
H5 |
120.885 |
|
C2 |
C1 |
H6 |
121.331 |
|
C2 |
C3 |
H8 |
118.254 |
|
C3 |
C2 |
H7 |
117.393 |
|
C3 |
C4 |
H9 |
111.171 |
|
C3 |
C4 |
H10 |
111.194 |
|
C3 |
C4 |
H11 |
111.194 |
|
C4 |
C3 |
H8 |
117.526 |
|
H5 |
C1 |
H6 |
117.784 |
|
H9 |
C4 |
H10 |
108.151 |
|
H9 |
C4 |
H11 |
108.151 |
|
H10 |
C4 |
H11 |
106.804 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.