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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
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0162 |
0.5458 |
0.0000 |
|
-0.0313 |
0.5449 |
-0.0162 |
| C2 |
-0.0162 |
-0.2011 |
1.3010 |
|
1.3104 |
-0.1262 |
-0.0162 |
| C3 |
-0.0162 |
-0.2011 |
-1.3010 |
|
-1.2873 |
-0.2754 |
-0.0162 |
| H4 |
0.3657 |
1.5600 |
0.0000 |
|
-0.0894 |
1.5574 |
0.3657 |
| H5 |
-0.7794 |
-0.9828 |
1.3072 |
|
1.3614 |
-0.9062 |
-0.7794 |
| H6 |
-0.7794 |
-0.9828 |
-1.3072 |
|
-1.2487 |
-1.0562 |
-0.7794 |
| H7 |
0.9484 |
-0.6928 |
1.4821 |
|
1.5194 |
-0.6067 |
0.9484 |
| H8 |
-0.2060 |
0.4648 |
2.1431 |
|
2.1129 |
0.5869 |
-0.2060 |
| H9 |
0.9484 |
-0.6928 |
-1.4821 |
|
-1.4400 |
-0.7766 |
0.9484 |
| H10 |
-0.2060 |
0.4648 |
-2.1431 |
|
-2.1662 |
0.3411 |
-0.2060 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5002 |
1.5002 |
1.0837 |
2.1512 |
2.1512 |
2.1590 |
2.1530 |
2.1590 |
2.1530 |
| C2 |
1.5002 |
| 2.6020 |
2.2226 |
1.0925 |
2.8277 |
1.0978 |
1.0902 |
2.9863 |
3.5130 |
| C3 |
1.5002 |
2.6020 |
| 2.2226 |
2.8277 |
1.0925 |
2.9863 |
3.5130 |
1.0978 |
1.0902 |
| H4 |
1.0837 |
2.2226 |
2.2226 |
| 3.0799 |
3.0799 |
2.7588 |
2.4737 |
2.7588 |
2.4737 |
| H5 |
2.1512 |
1.0925 |
2.8277 |
3.0799 |
| 2.6143 |
1.7607 |
1.7672 |
3.2939 |
3.7854 |
| H6 |
2.1512 |
2.8277 |
1.0925 |
3.0799 |
2.6143 |
| 3.2939 |
3.7854 |
1.7607 |
1.7672 |
| H7 |
2.1590 |
1.0978 |
2.9863 |
2.7588 |
1.7607 |
3.2939 |
| 1.7634 |
2.9643 |
3.9768 |
| H8 |
2.1530 |
1.0902 |
3.5130 |
2.4737 |
1.7672 |
3.7854 |
1.7634 |
| 3.9768 |
4.2862 |
| H9 |
2.1590 |
2.9863 |
1.0978 |
2.7588 |
3.2939 |
1.7607 |
2.9643 |
3.9768 |
| 1.7634 |
| H10 |
2.1530 |
3.5130 |
1.0902 |
2.4737 |
3.7854 |
1.7672 |
3.9768 |
4.2862 |
1.7634 |
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Maximum atom distance is 4.2862Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.281 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.170 |
|
C1 |
C2 |
H7 |
111.475 |
|
C1 |
C2 |
H8 |
111.456 |
|
C1 |
C3 |
H6 |
111.170 |
|
C1 |
C3 |
H9 |
111.475 |
|
C1 |
C3 |
H10 |
111.456 |
|
C2 |
C1 |
H4 |
117.770 |
|
C3 |
C1 |
H4 |
117.770 |
|
H5 |
C2 |
H7 |
107.003 |
|
H5 |
C2 |
H8 |
108.124 |
|
H6 |
C3 |
H9 |
107.003 |
|
H6 |
C3 |
H10 |
108.124 |
|
H7 |
C2 |
H8 |
107.403 |
|
H9 |
C3 |
H10 |
107.403 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.