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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0122 |
0.5349 |
0.0000 |
|
0.0000 |
0.5334 |
-0.0414 |
| C2 |
-0.0122 |
-0.1967 |
1.2930 |
|
1.2930 |
-0.1971 |
-0.0014 |
| C3 |
-0.0122 |
-0.1967 |
-1.2930 |
|
-1.2930 |
-0.1971 |
-0.0014 |
| H4 |
0.2481 |
1.5978 |
0.0000 |
|
0.0000 |
1.6090 |
0.1602 |
| H5 |
-0.7419 |
-1.0258 |
1.2900 |
|
1.2900 |
-1.0648 |
-0.6846 |
| H6 |
-0.7419 |
-1.0258 |
-1.2900 |
|
-1.2900 |
-1.0648 |
-0.6846 |
| H7 |
0.9744 |
-0.6592 |
1.5098 |
|
1.5098 |
-0.6048 |
1.0090 |
| H8 |
-0.2470 |
0.4618 |
2.1430 |
|
2.1430 |
0.4476 |
-0.2719 |
| H9 |
0.9744 |
-0.6592 |
-1.5098 |
|
-1.5098 |
-0.6048 |
1.0090 |
| H10 |
-0.2470 |
0.4618 |
-2.1430 |
|
-2.1430 |
0.4476 |
-0.2719 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4857 |
1.4857 |
1.0943 |
2.1523 |
2.1523 |
2.1630 |
2.1570 |
2.1630 |
2.1570 |
| C2 |
1.4857 |
| 2.5860 |
2.2271 |
1.1044 |
2.8092 |
1.1109 |
1.1005 |
3.0071 |
3.5064 |
| C3 |
1.4857 |
2.5860 |
| 2.2271 |
2.8092 |
1.1044 |
3.0071 |
3.5064 |
1.1109 |
1.1005 |
| H4 |
1.0943 |
2.2271 |
2.2271 |
| 3.0866 |
3.0866 |
2.8109 |
2.4755 |
2.8109 |
2.4755 |
| H5 |
2.1523 |
1.1044 |
2.8092 |
3.0866 |
| 2.5800 |
1.7687 |
1.7847 |
3.3043 |
3.7740 |
| H6 |
2.1523 |
2.8092 |
1.1044 |
3.0866 |
2.5800 |
| 3.3043 |
3.7740 |
1.7687 |
1.7847 |
| H7 |
2.1630 |
1.1109 |
3.0071 |
2.8109 |
1.7687 |
3.3043 |
| 1.7746 |
3.0195 |
4.0113 |
| H8 |
2.1570 |
1.1005 |
3.5064 |
2.4755 |
1.7847 |
3.7740 |
1.7746 |
| 4.0113 |
4.2859 |
| H9 |
2.1630 |
3.0071 |
1.1109 |
2.8109 |
3.3043 |
1.7687 |
3.0195 |
4.0113 |
| 1.7746 |
| H10 |
2.1570 |
3.5064 |
1.1005 |
2.4755 |
3.7740 |
1.7847 |
4.0113 |
4.2859 |
1.7746 |
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Maximum atom distance is 4.2859Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.994 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.548 |
|
C1 |
C2 |
H7 |
112.012 |
|
C1 |
C2 |
H8 |
112.177 |
|
C1 |
C3 |
H6 |
111.548 |
|
C1 |
C3 |
H9 |
112.012 |
|
C1 |
C3 |
H10 |
112.177 |
|
C2 |
C1 |
H4 |
118.577 |
|
C3 |
C1 |
H4 |
118.577 |
|
H5 |
C2 |
H7 |
105.951 |
|
H5 |
C2 |
H8 |
108.077 |
|
H6 |
C3 |
H9 |
105.951 |
|
H6 |
C3 |
H10 |
108.077 |
|
H7 |
C2 |
H8 |
106.732 |
|
H9 |
C3 |
H10 |
106.732 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.