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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/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0085 |
0.5390 |
0.0000 |
|
0.0000 |
0.5383 |
-0.0287 |
| C2 |
-0.0085 |
-0.1991 |
1.2942 |
|
1.2942 |
-0.1992 |
-0.0010 |
| C3 |
-0.0085 |
-0.1991 |
-1.2942 |
|
-1.2942 |
-0.1992 |
-0.0010 |
| H4 |
0.1727 |
1.6145 |
0.0000 |
|
0.0000 |
1.6199 |
0.1120 |
| H5 |
-0.7931 |
-0.9738 |
1.3139 |
|
1.3139 |
-1.0029 |
-0.7560 |
| H6 |
-0.7931 |
-0.9738 |
-1.3139 |
|
-1.3139 |
-1.0029 |
-0.7560 |
| H7 |
0.9498 |
-0.7278 |
1.4632 |
|
1.4632 |
-0.6916 |
0.9764 |
| H8 |
-0.1668 |
0.4716 |
2.1483 |
|
2.1483 |
0.4650 |
-0.1844 |
| H9 |
0.9498 |
-0.7278 |
-1.4632 |
|
-1.4632 |
-0.6916 |
0.9764 |
| H10 |
-0.1668 |
0.4716 |
-2.1483 |
|
-2.1483 |
0.4650 |
-0.1844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4899 |
1.4899 |
1.0906 |
2.1519 |
2.1519 |
2.1596 |
2.1552 |
2.1596 |
2.1552 |
| C2 |
1.4899 |
| 2.5884 |
2.2353 |
1.1028 |
2.8316 |
1.1074 |
1.0975 |
2.9666 |
3.5108 |
| C3 |
1.4899 |
2.5884 |
| 2.2353 |
2.8316 |
1.1028 |
2.9666 |
3.5108 |
1.1074 |
1.0975 |
| H4 |
1.0906 |
2.2353 |
2.2353 |
| 3.0592 |
3.0592 |
2.8689 |
2.4570 |
2.8689 |
2.4570 |
| H5 |
2.1519 |
1.1028 |
2.8316 |
3.0592 |
| 2.6277 |
1.7665 |
1.7827 |
3.2878 |
3.8037 |
| H6 |
2.1519 |
2.8316 |
1.1028 |
3.0592 |
2.6277 |
| 3.2878 |
3.8037 |
1.7665 |
1.7827 |
| H7 |
2.1596 |
1.1074 |
2.9666 |
2.8689 |
1.7665 |
3.2878 |
| 1.7762 |
2.9263 |
3.9659 |
| H8 |
2.1552 |
1.0975 |
3.5108 |
2.4570 |
1.7827 |
3.8037 |
1.7762 |
| 3.9659 |
4.2966 |
| H9 |
2.1596 |
2.9666 |
1.1074 |
2.8689 |
3.2878 |
1.7665 |
2.9263 |
3.9659 |
| 1.7762 |
| H10 |
2.1552 |
3.5108 |
1.0975 |
2.4570 |
3.8037 |
1.7827 |
3.9659 |
4.2966 |
1.7762 |
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Maximum atom distance is 4.2966Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.606 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.318 |
|
C1 |
C2 |
H7 |
111.658 |
|
C1 |
C2 |
H8 |
111.919 |
|
C1 |
C3 |
H6 |
111.318 |
|
C1 |
C3 |
H9 |
111.658 |
|
C1 |
C3 |
H10 |
111.919 |
|
C2 |
C1 |
H4 |
119.244 |
|
C3 |
C1 |
H4 |
119.244 |
|
H5 |
C2 |
H7 |
106.111 |
|
H5 |
C2 |
H8 |
108.228 |
|
H6 |
C3 |
H9 |
106.111 |
|
H6 |
C3 |
H10 |
108.228 |
|
H7 |
C2 |
H8 |
107.328 |
|
H9 |
C3 |
H10 |
107.328 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.