|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHCH3 (Isopropyl radical)
2A C2
1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0147 |
0.5589 |
0.0000 |
|
0.0176 |
-0.5586 |
-0.0147 |
| C2 |
-0.0147 |
-0.1859 |
1.3099 |
|
1.3034 |
0.2272 |
-0.0147 |
| C3 |
-0.0147 |
-0.1859 |
-1.3099 |
|
-1.3151 |
0.1445 |
-0.0147 |
| H4 |
0.2342 |
1.6209 |
0.0000 |
|
0.0511 |
-1.6201 |
0.2342 |
| H5 |
-0.7757 |
-0.9818 |
1.3202 |
|
1.2886 |
1.0229 |
-0.7757 |
| H6 |
-0.7757 |
-0.9818 |
-1.3202 |
|
-1.3506 |
0.9396 |
-0.7757 |
| H7 |
0.9553 |
-0.6836 |
1.5025 |
|
1.4802 |
0.7306 |
0.9553 |
| H8 |
-0.2087 |
0.4809 |
2.1594 |
|
2.1735 |
-0.4125 |
-0.2087 |
| H9 |
0.9553 |
-0.6836 |
-1.5025 |
|
-1.5233 |
0.6359 |
0.9553 |
| H10 |
-0.2087 |
0.4809 |
-2.1594 |
|
-2.1432 |
-0.5488 |
-0.2087 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5068 |
1.5068 |
1.0908 |
2.1669 |
2.1669 |
2.1776 |
2.1695 |
2.1776 |
2.1695 |
| C2 |
1.5068 |
| 2.6198 |
2.2455 |
1.1012 |
2.8513 |
1.1071 |
1.0973 |
3.0163 |
3.5381 |
| C3 |
1.5068 |
2.6198 |
| 2.2455 |
2.8513 |
1.1012 |
3.0163 |
3.5381 |
1.1071 |
1.0973 |
| H4 |
1.0908 |
2.2455 |
2.2455 |
| 3.0881 |
3.0881 |
2.8440 |
2.4817 |
2.8440 |
2.4817 |
| H5 |
2.1669 |
1.1012 |
2.8513 |
3.0881 |
| 2.6405 |
1.7659 |
1.7791 |
3.3246 |
3.8169 |
| H6 |
2.1669 |
2.8513 |
1.1012 |
3.0881 |
2.6405 |
| 3.3246 |
3.8169 |
1.7659 |
1.7791 |
| H7 |
2.1776 |
1.1071 |
3.0163 |
2.8440 |
1.7659 |
3.3246 |
| 1.7728 |
3.0050 |
4.0151 |
| H8 |
2.1695 |
1.0973 |
3.5381 |
2.4817 |
1.7791 |
3.8169 |
1.7728 |
| 4.0151 |
4.3189 |
| H9 |
2.1776 |
3.0163 |
1.1071 |
2.8440 |
3.3246 |
1.7659 |
3.0050 |
4.0151 |
| 1.7728 |
| H10 |
2.1695 |
3.5381 |
1.0973 |
2.4817 |
3.8169 |
1.7791 |
4.0151 |
4.3189 |
1.7728 |
|
Maximum atom distance is 4.3189Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.755 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.431 |
|
C1 |
C2 |
H7 |
111.926 |
|
C1 |
C2 |
H8 |
111.879 |
|
C1 |
C3 |
H6 |
111.431 |
|
C1 |
C3 |
H9 |
111.926 |
|
C1 |
C3 |
H10 |
111.879 |
|
C2 |
C1 |
H4 |
118.767 |
|
C3 |
C1 |
H4 |
118.767 |
|
H5 |
C2 |
H7 |
106.202 |
|
H5 |
C2 |
H8 |
108.041 |
|
H6 |
C3 |
H9 |
106.202 |
|
H6 |
C3 |
H10 |
108.041 |
|
H7 |
C2 |
H8 |
107.064 |
|
H9 |
C3 |
H10 |
107.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.