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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
TPSSh/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0107 |
0.5355 |
0.0000 |
|
-0.0267 |
0.5349 |
-0.0107 |
| C2 |
-0.0107 |
-0.1980 |
1.2967 |
|
1.3049 |
-0.1332 |
-0.0107 |
| C3 |
-0.0107 |
-0.1980 |
-1.2967 |
|
-1.2852 |
-0.2623 |
-0.0107 |
| H4 |
0.2197 |
1.5955 |
0.0000 |
|
-0.0794 |
1.5935 |
0.2197 |
| H5 |
-0.7536 |
-1.0037 |
1.2996 |
|
1.3480 |
-0.9377 |
-0.7536 |
| H6 |
-0.7536 |
-1.0037 |
-1.2996 |
|
-1.2480 |
-1.0671 |
-0.7536 |
| H7 |
0.9615 |
-0.6767 |
1.4982 |
|
1.5301 |
-0.6012 |
0.9615 |
| H8 |
-0.2218 |
0.4640 |
2.1388 |
|
2.1131 |
0.5699 |
-0.2218 |
| H9 |
0.9615 |
-0.6767 |
-1.4982 |
|
-1.4627 |
-0.7504 |
0.9615 |
| H10 |
-0.2218 |
0.4640 |
-2.1388 |
|
-2.1593 |
0.3569 |
-0.2218 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4898 |
1.4898 |
1.0847 |
2.1471 |
2.1471 |
2.1585 |
2.1504 |
2.1585 |
2.1504 |
| C2 |
1.4898 |
| 2.5934 |
2.2251 |
1.0959 |
2.8181 |
1.1022 |
1.0918 |
2.9976 |
3.5051 |
| C3 |
1.4898 |
2.5934 |
| 2.2251 |
2.8181 |
1.0959 |
2.9976 |
3.5051 |
1.1022 |
1.0918 |
| H4 |
1.0847 |
2.2251 |
2.2251 |
| 3.0646 |
3.0646 |
2.8209 |
2.4596 |
2.8209 |
2.4596 |
| H5 |
2.1471 |
1.0959 |
2.8181 |
3.0646 |
| 2.5993 |
1.7572 |
1.7723 |
3.2979 |
3.7762 |
| H6 |
2.1471 |
2.8181 |
1.0959 |
3.0646 |
2.5993 |
| 3.2979 |
3.7762 |
1.7572 |
1.7723 |
| H7 |
2.1585 |
1.1022 |
2.9976 |
2.8209 |
1.7572 |
3.2979 |
| 1.7640 |
2.9965 |
3.9912 |
| H8 |
2.1504 |
1.0918 |
3.5051 |
2.4596 |
1.7723 |
3.7762 |
1.7640 |
| 3.9912 |
4.2777 |
| H9 |
2.1585 |
2.9976 |
1.1022 |
2.8209 |
3.2979 |
1.7572 |
2.9965 |
3.9912 |
| 1.7640 |
| H10 |
2.1504 |
3.5051 |
1.0918 |
2.4596 |
3.7762 |
1.7723 |
3.9912 |
4.2777 |
1.7640 |
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Maximum atom distance is 4.2777Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
121.006 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.365 |
|
C1 |
C2 |
H7 |
111.899 |
|
C1 |
C2 |
H8 |
111.890 |
|
C1 |
C3 |
H6 |
111.365 |
|
C1 |
C3 |
H9 |
111.899 |
|
C1 |
C3 |
H10 |
111.890 |
|
C2 |
C1 |
H4 |
118.760 |
|
C3 |
C1 |
H4 |
118.760 |
|
H5 |
C2 |
H7 |
106.150 |
|
H5 |
C2 |
H8 |
108.218 |
|
H6 |
C3 |
H9 |
106.150 |
|
H6 |
C3 |
H10 |
108.218 |
|
H7 |
C2 |
H8 |
107.026 |
|
H9 |
C3 |
H10 |
107.026 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.