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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CHCH3 (Isopropyl radical)
2A C2
1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0107 |
0.5446 |
0.0000 |
|
0.0000 |
0.5431 |
-0.0409 |
| C2 |
-0.0107 |
-0.2027 |
1.3165 |
|
1.3165 |
-0.2030 |
0.0006 |
| C3 |
-0.0107 |
-0.2027 |
-1.3165 |
|
-1.3165 |
-0.2030 |
0.0006 |
| H4 |
0.2564 |
1.6054 |
0.0000 |
|
0.0000 |
1.6172 |
0.1670 |
| H5 |
-0.7624 |
-1.0132 |
1.3086 |
|
1.3086 |
-1.0539 |
-0.7050 |
| H6 |
-0.7624 |
-1.0132 |
-1.3086 |
|
-1.3086 |
-1.0539 |
-0.7050 |
| H7 |
0.9711 |
-0.6760 |
1.5267 |
|
1.5267 |
-0.6211 |
1.0071 |
| H8 |
-0.2409 |
0.4688 |
2.1598 |
|
2.1598 |
0.4547 |
-0.2665 |
| H9 |
0.9711 |
-0.6760 |
-1.5267 |
|
-1.5267 |
-0.6211 |
1.0071 |
| H10 |
-0.2409 |
0.4688 |
-2.1598 |
|
-2.1598 |
0.4547 |
-0.2665 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5138 |
1.5138 |
1.0939 |
2.1689 |
2.1689 |
2.1874 |
2.1734 |
2.1874 |
2.1734 |
| C2 |
1.5138 |
| 2.6331 |
2.2525 |
1.1054 |
2.8484 |
1.1100 |
1.1023 |
3.0450 |
3.5481 |
| C3 |
1.5138 |
2.6331 |
| 2.2525 |
2.8484 |
1.1054 |
3.0450 |
3.5481 |
1.1100 |
1.1023 |
| H4 |
1.0939 |
2.2525 |
2.2525 |
| 3.0996 |
3.0996 |
2.8367 |
2.4908 |
2.8367 |
2.4908 |
| H5 |
2.1689 |
1.1054 |
2.8484 |
3.0996 |
| 2.6173 |
1.7794 |
1.7868 |
3.3403 |
3.8077 |
| H6 |
2.1689 |
2.8484 |
1.1054 |
3.0996 |
2.6173 |
| 3.3403 |
3.8077 |
1.7794 |
1.7868 |
| H7 |
2.1874 |
1.1100 |
3.0450 |
2.8367 |
1.7794 |
3.3403 |
| 1.7834 |
3.0534 |
4.0460 |
| H8 |
2.1734 |
1.1023 |
3.5481 |
2.4908 |
1.7868 |
3.8077 |
1.7834 |
| 4.0460 |
4.3197 |
| H9 |
2.1874 |
3.0450 |
1.1100 |
2.8367 |
3.3403 |
1.7794 |
3.0534 |
4.0460 |
| 1.7834 |
| H10 |
2.1734 |
3.5481 |
1.1023 |
2.4908 |
3.8077 |
1.7868 |
4.0460 |
4.3197 |
1.7834 |
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Maximum atom distance is 4.3197Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.843 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.836 |
|
C1 |
C2 |
H7 |
112.034 |
|
C1 |
C2 |
H8 |
111.387 |
|
C1 |
C3 |
H6 |
110.836 |
|
C1 |
C3 |
H9 |
112.034 |
|
C1 |
C3 |
H10 |
111.387 |
|
C2 |
C1 |
H4 |
118.599 |
|
C3 |
C1 |
H4 |
118.599 |
|
H5 |
C2 |
H7 |
106.866 |
|
H5 |
C2 |
H8 |
108.062 |
|
H6 |
C3 |
H9 |
106.866 |
|
H6 |
C3 |
H10 |
108.062 |
|
H7 |
C2 |
H8 |
107.437 |
|
H9 |
C3 |
H10 |
107.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.