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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 CH3CHCH3 (Isopropyl radical)
2A C2
1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N
CCSD(T)/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0137 |
0.5448 |
0.0000 |
|
-0.0354 |
-0.5436 |
-0.0137 |
| C2 |
-0.0137 |
-0.2007 |
1.2977 |
|
1.3080 |
0.1160 |
-0.0137 |
| C3 |
-0.0137 |
-0.2007 |
-1.2977 |
|
-1.2819 |
0.2845 |
-0.0137 |
| H4 |
0.3096 |
1.5802 |
0.0000 |
|
-0.1026 |
-1.5768 |
0.3096 |
| H5 |
-0.7589 |
-1.0021 |
1.2886 |
|
1.3510 |
0.9163 |
-0.7589 |
| H6 |
-0.7589 |
-1.0021 |
-1.2886 |
|
-1.2209 |
1.0836 |
-0.7589 |
| H7 |
0.9582 |
-0.6760 |
1.4960 |
|
1.5367 |
0.5775 |
0.9582 |
| H8 |
-0.2312 |
0.4577 |
2.1408 |
|
2.1065 |
-0.5956 |
-0.2312 |
| H9 |
0.9582 |
-0.6760 |
-1.4960 |
|
-1.4490 |
0.7717 |
0.9582 |
| H10 |
-0.2312 |
0.4577 |
-2.1408 |
|
-2.1659 |
-0.3178 |
-0.2312 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4966 |
1.4966 |
1.0847 |
2.1468 |
2.1468 |
2.1616 |
2.1535 |
2.1616 |
2.1535 |
| C2 |
1.4966 |
| 2.5954 |
2.2271 |
1.0944 |
2.8083 |
1.0999 |
1.0915 |
2.9959 |
3.5077 |
| C3 |
1.4966 |
2.5954 |
| 2.2271 |
2.8083 |
1.0944 |
2.9959 |
3.5077 |
1.0999 |
1.0915 |
| H4 |
1.0847 |
2.2271 |
2.2271 |
| 3.0774 |
3.0774 |
2.7837 |
2.4769 |
2.7837 |
2.4769 |
| H5 |
2.1468 |
1.0944 |
2.8083 |
3.0774 |
| 2.5773 |
1.7600 |
1.7707 |
3.2877 |
3.7643 |
| H6 |
2.1468 |
2.8083 |
1.0944 |
3.0774 |
2.5773 |
| 3.2877 |
3.7643 |
1.7600 |
1.7707 |
| H7 |
2.1616 |
1.0999 |
2.9959 |
2.7837 |
1.7600 |
3.2877 |
| 1.7650 |
2.9920 |
3.9907 |
| H8 |
2.1535 |
1.0915 |
3.5077 |
2.4769 |
1.7707 |
3.7643 |
1.7650 |
| 3.9907 |
4.2815 |
| H9 |
2.1616 |
2.9959 |
1.0999 |
2.7837 |
3.2877 |
1.7600 |
2.9920 |
3.9907 |
| 1.7650 |
| H10 |
2.1535 |
3.5077 |
1.0915 |
2.4769 |
3.7643 |
1.7707 |
3.9907 |
4.2815 |
1.7650 |
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Maximum atom distance is 4.2815Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.252 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.951 |
|
C1 |
C2 |
H7 |
111.814 |
|
C1 |
C2 |
H8 |
111.672 |
|
C1 |
C3 |
H6 |
110.951 |
|
C1 |
C3 |
H9 |
111.814 |
|
C1 |
C3 |
H10 |
111.672 |
|
C2 |
C1 |
H4 |
118.390 |
|
C3 |
C1 |
H4 |
118.390 |
|
H5 |
C2 |
H7 |
106.659 |
|
H5 |
C2 |
H8 |
108.203 |
|
H6 |
C3 |
H9 |
106.659 |
|
H6 |
C3 |
H10 |
108.203 |
|
H7 |
C2 |
H8 |
107.306 |
|
H9 |
C3 |
H10 |
107.306 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.