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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
B3LYPultrafine/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0114 |
0.5333 |
0.0000 |
|
0.0000 |
0.5320 |
-0.0387 |
| C2 |
-0.0114 |
-0.1969 |
1.2995 |
|
1.2995 |
-0.1973 |
-0.0013 |
| C3 |
-0.0114 |
-0.1969 |
-1.2995 |
|
-1.2995 |
-0.1973 |
-0.0013 |
| H4 |
0.2344 |
1.5912 |
0.0000 |
|
0.0000 |
1.6011 |
0.1527 |
| H5 |
-0.7206 |
-1.0351 |
1.2913 |
|
1.2913 |
-1.0706 |
-0.6668 |
| H6 |
-0.7206 |
-1.0351 |
-1.2913 |
|
-1.2913 |
-1.0706 |
-0.6668 |
| H7 |
0.9751 |
-0.6364 |
1.5324 |
|
1.5324 |
-0.5857 |
1.0064 |
| H8 |
-0.2692 |
0.4576 |
2.1381 |
|
2.1381 |
0.4432 |
-0.2922 |
| H9 |
0.9751 |
-0.6364 |
-1.5324 |
|
-1.5324 |
-0.5857 |
1.0064 |
| H10 |
-0.2692 |
0.4576 |
-2.1381 |
|
-2.1381 |
0.4432 |
-0.2922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4906 |
1.4906 |
1.0861 |
2.1518 |
2.1518 |
2.1656 |
2.1550 |
2.1656 |
2.1550 |
| C2 |
1.4906 |
| 2.5990 |
2.2241 |
1.0980 |
2.8138 |
1.1048 |
1.0946 |
3.0309 |
3.5089 |
| C3 |
1.4906 |
2.5990 |
| 2.2241 |
2.8138 |
1.0980 |
3.0309 |
3.5089 |
1.1048 |
1.0946 |
| H4 |
1.0861 |
2.2241 |
2.2241 |
| 3.0785 |
3.0785 |
2.8035 |
2.4719 |
2.8035 |
2.4719 |
| H5 |
2.1518 |
1.0980 |
2.8138 |
3.0785 |
| 2.5825 |
1.7586 |
1.7746 |
3.3178 |
3.7673 |
| H6 |
2.1518 |
2.8138 |
1.0980 |
3.0785 |
2.5825 |
| 3.3178 |
3.7673 |
1.7586 |
1.7746 |
| H7 |
2.1656 |
1.1048 |
3.0309 |
2.8035 |
1.7586 |
3.3178 |
| 1.7641 |
3.0648 |
4.0272 |
| H8 |
2.1550 |
1.0946 |
3.5089 |
2.4719 |
1.7746 |
3.7673 |
1.7641 |
| 4.0272 |
4.2763 |
| H9 |
2.1656 |
3.0309 |
1.1048 |
2.8035 |
3.3178 |
1.7586 |
3.0648 |
4.0272 |
| 1.7641 |
| H10 |
2.1550 |
3.5089 |
1.0946 |
2.4719 |
3.7673 |
1.7746 |
4.0272 |
4.2763 |
1.7641 |
|
Maximum atom distance is 4.2763Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
121.332 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.556 |
|
C1 |
C2 |
H7 |
112.251 |
|
C1 |
C2 |
H8 |
112.023 |
|
C1 |
C3 |
H6 |
111.556 |
|
C1 |
C3 |
H9 |
112.251 |
|
C1 |
C3 |
H10 |
112.023 |
|
C2 |
C1 |
H4 |
118.502 |
|
C3 |
C1 |
H4 |
118.502 |
|
H5 |
C2 |
H7 |
105.944 |
|
H5 |
C2 |
H8 |
108.064 |
|
H6 |
C3 |
H9 |
105.944 |
|
H6 |
C3 |
H10 |
108.064 |
|
H7 |
C2 |
H8 |
106.658 |
|
H9 |
C3 |
H10 |
106.658 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.