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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-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0155 |
0.5441 |
0.0000 |
|
0.0412 |
-0.5426 |
-0.0155 |
| C2 |
-0.0155 |
-0.2004 |
1.2971 |
|
1.2783 |
0.2980 |
-0.0155 |
| C3 |
-0.0155 |
-0.2004 |
-1.2971 |
|
-1.3086 |
0.1017 |
-0.0155 |
| H4 |
0.3468 |
1.5564 |
0.0000 |
|
0.1178 |
-1.5520 |
0.3468 |
| H5 |
-0.7715 |
-0.9785 |
1.3029 |
|
1.2251 |
1.0743 |
-0.7715 |
| H6 |
-0.7715 |
-0.9785 |
-1.3029 |
|
-1.3733 |
0.8771 |
-0.7715 |
| H7 |
0.9426 |
-0.6881 |
1.4779 |
|
1.4216 |
0.7980 |
0.9426 |
| H8 |
-0.2052 |
0.4587 |
2.1347 |
|
2.1633 |
-0.2958 |
-0.2052 |
| H9 |
0.9426 |
-0.6881 |
-1.4779 |
|
-1.5258 |
0.5743 |
0.9426 |
| H10 |
-0.2052 |
0.4587 |
-2.1347 |
|
-2.0939 |
-0.6189 |
-0.2052 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4957 |
1.4957 |
1.0752 |
2.1419 |
2.1419 |
2.1496 |
2.1448 |
2.1496 |
2.1448 |
| C2 |
1.4957 |
| 2.5943 |
2.2137 |
1.0849 |
2.8173 |
1.0902 |
1.0826 |
2.9761 |
3.4997 |
| C3 |
1.4957 |
2.5943 |
| 2.2137 |
2.8173 |
1.0849 |
2.9761 |
3.4997 |
1.0902 |
1.0826 |
| H4 |
1.0752 |
2.2137 |
2.2137 |
| 3.0617 |
3.0617 |
2.7527 |
2.4631 |
2.7527 |
2.4631 |
| H5 |
2.1419 |
1.0849 |
2.8173 |
3.0617 |
| 2.6059 |
1.7474 |
1.7545 |
3.2796 |
3.7688 |
| H6 |
2.1419 |
2.8173 |
1.0849 |
3.0617 |
2.6059 |
| 3.2796 |
3.7688 |
1.7474 |
1.7545 |
| H7 |
2.1496 |
1.0902 |
2.9761 |
2.7527 |
1.7474 |
3.2796 |
| 1.7504 |
2.9559 |
3.9603 |
| H8 |
2.1448 |
1.0826 |
3.4997 |
2.4631 |
1.7545 |
3.7688 |
1.7504 |
| 3.9603 |
4.2694 |
| H9 |
2.1496 |
2.9761 |
1.0902 |
2.7527 |
3.2796 |
1.7474 |
2.9559 |
3.9603 |
| 1.7504 |
| H10 |
2.1448 |
3.4997 |
1.0826 |
2.4631 |
3.7688 |
1.7545 |
3.9603 |
4.2694 |
1.7504 |
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Maximum atom distance is 4.2694Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.287 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.202 |
|
C1 |
C2 |
H7 |
111.502 |
|
C1 |
C2 |
H8 |
111.585 |
|
C1 |
C3 |
H6 |
111.202 |
|
C1 |
C3 |
H9 |
111.502 |
|
C1 |
C3 |
H10 |
111.585 |
|
C2 |
C1 |
H4 |
117.952 |
|
C3 |
C1 |
H4 |
117.952 |
|
H5 |
C2 |
H7 |
106.903 |
|
H5 |
C2 |
H8 |
108.084 |
|
H6 |
C3 |
H9 |
106.903 |
|
H6 |
C3 |
H10 |
108.084 |
|
H7 |
C2 |
H8 |
107.342 |
|
H9 |
C3 |
H10 |
107.342 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.