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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0170 |
0.5647 |
0.0000 |
|
-0.0448 |
0.5629 |
-0.0170 |
| C2 |
-0.0170 |
-0.1891 |
1.3145 |
|
1.3253 |
-0.0842 |
-0.0170 |
| C3 |
-0.0170 |
-0.1891 |
-1.3145 |
|
-1.2953 |
-0.2927 |
-0.0170 |
| H4 |
0.2936 |
1.6000 |
0.0000 |
|
-0.1269 |
1.5950 |
0.2936 |
| H5 |
-0.7813 |
-0.9645 |
1.3211 |
|
1.3934 |
-0.8567 |
-0.7813 |
| H6 |
-0.7813 |
-0.9645 |
-1.3211 |
|
-1.2404 |
-1.0663 |
-0.7813 |
| H7 |
0.9414 |
-0.6833 |
1.4960 |
|
1.5455 |
-0.5625 |
0.9414 |
| H8 |
-0.2049 |
0.4748 |
2.1535 |
|
2.1090 |
0.6441 |
-0.2049 |
| H9 |
0.9414 |
-0.6833 |
-1.4960 |
|
-1.4371 |
-0.7998 |
0.9414 |
| H10 |
-0.2049 |
0.4748 |
-2.1535 |
|
-2.1843 |
0.3025 |
-0.2049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5152 |
1.5152 |
1.0809 |
2.1605 |
2.1605 |
2.1711 |
2.1635 |
2.1711 |
2.1635 |
| C2 |
1.5152 |
| 2.6289 |
2.2417 |
1.0888 |
2.8516 |
1.0935 |
1.0862 |
3.0102 |
3.5359 |
| C3 |
1.5152 |
2.6289 |
| 2.2417 |
2.8516 |
1.0888 |
3.0102 |
3.5359 |
1.0935 |
1.0862 |
| H4 |
1.0809 |
2.2417 |
2.2417 |
| 3.0786 |
3.0786 |
2.8056 |
2.4803 |
2.8056 |
2.4803 |
| H5 |
2.1605 |
1.0888 |
2.8516 |
3.0786 |
| 2.6422 |
1.7542 |
1.7597 |
3.3140 |
3.8048 |
| H6 |
2.1605 |
2.8516 |
1.0888 |
3.0786 |
2.6422 |
| 3.3140 |
3.8048 |
1.7542 |
1.7597 |
| H7 |
2.1711 |
1.0935 |
3.0102 |
2.8056 |
1.7542 |
3.3140 |
| 1.7571 |
2.9920 |
3.9967 |
| H8 |
2.1635 |
1.0862 |
3.5359 |
2.4803 |
1.7597 |
3.8048 |
1.7571 |
| 3.9967 |
4.3069 |
| H9 |
2.1711 |
3.0102 |
1.0935 |
2.8056 |
3.3140 |
1.7542 |
2.9920 |
3.9967 |
| 1.7571 |
| H10 |
2.1635 |
3.5359 |
1.0862 |
2.4803 |
3.8048 |
1.7597 |
3.9967 |
4.3069 |
1.7571 |
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Maximum atom distance is 4.3069Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.337 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.074 |
|
C1 |
C2 |
H7 |
111.645 |
|
C1 |
C2 |
H8 |
111.470 |
|
C1 |
C3 |
H6 |
111.074 |
|
C1 |
C3 |
H9 |
111.645 |
|
C1 |
C3 |
H10 |
111.470 |
|
C2 |
C1 |
H4 |
118.455 |
|
C3 |
C1 |
H4 |
118.455 |
|
H5 |
C2 |
H7 |
106.995 |
|
H5 |
C2 |
H8 |
108.008 |
|
H6 |
C3 |
H9 |
106.995 |
|
H6 |
C3 |
H10 |
108.008 |
|
H7 |
C2 |
H8 |
107.435 |
|
H9 |
C3 |
H10 |
107.435 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.