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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(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0134 |
0.5454 |
0.0000 |
|
0.0000 |
0.5433 |
-0.0489 |
| C2 |
-0.0134 |
-0.2007 |
1.2968 |
|
1.2968 |
-0.2012 |
-0.0003 |
| C3 |
-0.0134 |
-0.2007 |
-1.2968 |
|
-1.2968 |
-0.2012 |
-0.0003 |
| H4 |
0.2972 |
1.5831 |
0.0000 |
|
0.0000 |
1.5991 |
0.1935 |
| H5 |
-0.7593 |
-1.0014 |
1.2912 |
|
1.2912 |
-1.0487 |
-0.6925 |
| H6 |
-0.7593 |
-1.0014 |
-1.2912 |
|
-1.2912 |
-1.0487 |
-0.6925 |
| H7 |
0.9576 |
-0.6779 |
1.4914 |
|
1.4914 |
-0.6141 |
0.9997 |
| H8 |
-0.2261 |
0.4560 |
2.1423 |
|
2.1423 |
0.4403 |
-0.2553 |
| H9 |
0.9576 |
-0.6779 |
-1.4914 |
|
-1.4914 |
-0.6141 |
0.9997 |
| H10 |
-0.2261 |
0.4560 |
-2.1423 |
|
-2.1423 |
0.4403 |
-0.2553 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4961 |
1.4961 |
1.0833 |
2.1485 |
2.1485 |
2.1595 |
2.1547 |
2.1595 |
2.1547 |
| C2 |
1.4961 |
| 2.5936 |
2.2272 |
1.0942 |
2.8098 |
1.0993 |
1.0915 |
2.9908 |
3.5077 |
| C3 |
1.4961 |
2.5936 |
| 2.2272 |
2.8098 |
1.0942 |
2.9908 |
3.5077 |
1.0993 |
1.0915 |
| H4 |
1.0833 |
2.2272 |
2.2272 |
| 3.0762 |
3.0762 |
2.7880 |
2.4766 |
2.7880 |
2.4766 |
| H5 |
2.1485 |
1.0942 |
2.8098 |
3.0762 |
| 2.5825 |
1.7585 |
1.7699 |
3.2856 |
3.7679 |
| H6 |
2.1485 |
2.8098 |
1.0942 |
3.0762 |
2.5825 |
| 3.2856 |
3.7679 |
1.7585 |
1.7699 |
| H7 |
2.1595 |
1.0993 |
2.9908 |
2.7880 |
1.7585 |
3.2856 |
| 1.7636 |
2.9829 |
3.9863 |
| H8 |
2.1547 |
1.0915 |
3.5077 |
2.4766 |
1.7699 |
3.7679 |
1.7636 |
| 3.9863 |
4.2845 |
| H9 |
2.1595 |
2.9908 |
1.0993 |
2.7880 |
3.2856 |
1.7585 |
2.9829 |
3.9863 |
| 1.7636 |
| H10 |
2.1547 |
3.5077 |
1.0915 |
2.4766 |
3.7679 |
1.7699 |
3.9863 |
4.2845 |
1.7636 |
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Maximum atom distance is 4.2845Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.172 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.131 |
|
C1 |
C2 |
H7 |
111.713 |
|
C1 |
C2 |
H8 |
111.799 |
|
C1 |
C3 |
H6 |
111.131 |
|
C1 |
C3 |
H9 |
111.713 |
|
C1 |
C3 |
H10 |
111.799 |
|
C2 |
C1 |
H4 |
118.539 |
|
C3 |
C1 |
H4 |
118.539 |
|
H5 |
C2 |
H7 |
106.580 |
|
H5 |
C2 |
H8 |
108.143 |
|
H6 |
C3 |
H9 |
106.580 |
|
H6 |
C3 |
H10 |
108.143 |
|
H7 |
C2 |
H8 |
107.224 |
|
H9 |
C3 |
H10 |
107.224 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.