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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
B3LYPultrafine/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 |
-0.0085 |
0.5357 |
0.0000 |
|
0.0247 |
-0.5352 |
-0.0085 |
| C2 |
-0.0085 |
-0.1973 |
1.2934 |
|
1.2830 |
0.2568 |
-0.0085 |
| C3 |
-0.0085 |
-0.1973 |
-1.2934 |
|
-1.3012 |
0.1374 |
-0.0085 |
| H4 |
0.1712 |
1.6027 |
0.0000 |
|
0.0740 |
-1.6010 |
0.1712 |
| H5 |
-0.7831 |
-0.9716 |
1.3174 |
|
1.2712 |
1.0314 |
-0.7831 |
| H6 |
-0.7831 |
-0.9716 |
-1.3174 |
|
-1.3609 |
0.9098 |
-0.7831 |
| H7 |
0.9438 |
-0.7204 |
1.4697 |
|
1.4348 |
0.7874 |
0.9438 |
| H8 |
-0.1696 |
0.4672 |
2.1423 |
|
2.1615 |
-0.3679 |
-0.1696 |
| H9 |
0.9438 |
-0.7204 |
-1.4697 |
|
-1.5013 |
0.6518 |
0.9438 |
| H10 |
-0.1696 |
0.4672 |
-2.1423 |
|
-2.1184 |
-0.5656 |
-0.1696 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4867 |
1.4867 |
1.0820 |
2.1466 |
2.1466 |
2.1551 |
2.1494 |
2.1551 |
2.1494 |
| C2 |
1.4867 |
| 2.5869 |
2.2238 |
1.0955 |
2.8313 |
1.1007 |
1.0900 |
2.9691 |
3.5031 |
| C3 |
1.4867 |
2.5869 |
| 2.2238 |
2.8313 |
1.0955 |
2.9691 |
3.5031 |
1.1007 |
1.0900 |
| H4 |
1.0820 |
2.2238 |
2.2238 |
| 3.0452 |
3.0452 |
2.8554 |
2.4484 |
2.8554 |
2.4484 |
| H5 |
2.1466 |
1.0955 |
2.8313 |
3.0452 |
| 2.6349 |
1.7518 |
1.7683 |
3.2884 |
3.7969 |
| H6 |
2.1466 |
2.8313 |
1.0955 |
3.0452 |
2.6349 |
| 3.2884 |
3.7969 |
1.7518 |
1.7683 |
| H7 |
2.1551 |
1.1007 |
2.9691 |
2.8554 |
1.7518 |
3.2884 |
| 1.7614 |
2.9393 |
3.9618 |
| H8 |
2.1494 |
1.0900 |
3.5031 |
2.4484 |
1.7683 |
3.7969 |
1.7614 |
| 3.9618 |
4.2845 |
| H9 |
2.1551 |
2.9691 |
1.1007 |
2.8554 |
3.2884 |
1.7518 |
2.9393 |
3.9618 |
| 1.7614 |
| H10 |
2.1494 |
3.5031 |
1.0900 |
2.4484 |
3.7969 |
1.7683 |
3.9618 |
4.2845 |
1.7614 |
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Maximum atom distance is 4.2845Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.917 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.564 |
|
C1 |
C2 |
H7 |
111.936 |
|
C1 |
C2 |
H8 |
112.142 |
|
C1 |
C3 |
H6 |
111.564 |
|
C1 |
C3 |
H9 |
111.936 |
|
C1 |
C3 |
H10 |
112.142 |
|
C2 |
C1 |
H4 |
119.091 |
|
C3 |
C1 |
H4 |
119.091 |
|
H5 |
C2 |
H7 |
105.806 |
|
H5 |
C2 |
H8 |
108.022 |
|
H6 |
C3 |
H9 |
105.806 |
|
H6 |
C3 |
H10 |
108.022 |
|
H7 |
C2 |
H8 |
107.033 |
|
H9 |
C3 |
H10 |
107.033 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.