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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
wB97X-D/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0089 |
0.5388 |
0.0000 |
|
0.0000 |
0.5380 |
-0.0299 |
| C2 |
-0.0089 |
-0.1985 |
1.2889 |
|
1.2889 |
-0.1987 |
-0.0012 |
| C3 |
-0.0089 |
-0.1985 |
-1.2889 |
|
-1.2889 |
-0.1987 |
-0.0012 |
| H4 |
0.1793 |
1.6044 |
0.0000 |
|
0.0000 |
1.6102 |
0.1166 |
| H5 |
-0.7774 |
-0.9781 |
1.3017 |
|
1.3017 |
-1.0077 |
-0.7387 |
| H6 |
-0.7774 |
-0.9781 |
-1.3017 |
|
-1.3017 |
-1.0077 |
-0.7387 |
| H7 |
0.9482 |
-0.7111 |
1.4628 |
|
1.4628 |
-0.6736 |
0.9753 |
| H8 |
-0.1803 |
0.4615 |
2.1389 |
|
2.1389 |
0.4541 |
-0.1982 |
| H9 |
0.9482 |
-0.7111 |
-1.4628 |
|
-1.4628 |
-0.6736 |
0.9753 |
| H10 |
-0.1803 |
0.4615 |
-2.1389 |
|
-2.1389 |
0.4541 |
-0.1982 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4849 |
1.4849 |
1.0821 |
2.1415 |
2.1415 |
2.1490 |
2.1471 |
2.1490 |
2.1471 |
| C2 |
1.4849 |
| 2.5778 |
2.2242 |
1.0948 |
2.8124 |
1.0996 |
1.0897 |
2.9582 |
3.4949 |
| C3 |
1.4849 |
2.5778 |
| 2.2242 |
2.8124 |
1.0948 |
2.9582 |
3.4949 |
1.0996 |
1.0897 |
| H4 |
1.0821 |
2.2242 |
2.2242 |
| 3.0461 |
3.0461 |
2.8448 |
2.4516 |
2.8448 |
2.4516 |
| H5 |
2.1415 |
1.0948 |
2.8124 |
3.0461 |
| 2.6034 |
1.7536 |
1.7692 |
3.2698 |
3.7771 |
| H6 |
2.1415 |
2.8124 |
1.0948 |
3.0461 |
2.6034 |
| 3.2698 |
3.7771 |
1.7536 |
1.7692 |
| H7 |
2.1490 |
1.0996 |
2.9582 |
2.8448 |
1.7536 |
3.2698 |
| 1.7623 |
2.9257 |
3.9524 |
| H8 |
2.1471 |
1.0897 |
3.4949 |
2.4516 |
1.7692 |
3.7771 |
1.7623 |
| 3.9524 |
4.2778 |
| H9 |
2.1490 |
2.9582 |
1.0996 |
2.8448 |
3.2698 |
1.7536 |
2.9257 |
3.9524 |
| 1.7623 |
| H10 |
2.1471 |
3.4949 |
1.0897 |
2.4516 |
3.7771 |
1.7692 |
3.9524 |
4.2778 |
1.7623 |
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Maximum atom distance is 4.2778Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.460 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.329 |
|
C1 |
C2 |
H7 |
111.641 |
|
C1 |
C2 |
H8 |
112.108 |
|
C1 |
C3 |
H6 |
111.329 |
|
C1 |
C3 |
H9 |
111.641 |
|
C1 |
C3 |
H10 |
112.108 |
|
C2 |
C1 |
H4 |
119.272 |
|
C3 |
C1 |
H4 |
119.272 |
|
H5 |
C2 |
H7 |
106.091 |
|
H5 |
C2 |
H8 |
108.167 |
|
H6 |
C3 |
H9 |
106.091 |
|
H6 |
C3 |
H10 |
108.167 |
|
H7 |
C2 |
H8 |
107.210 |
|
H9 |
C3 |
H10 |
107.210 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.