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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
MP4=FULL/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0130 |
0.5561 |
0.0000 |
|
-0.0368 |
0.5548 |
-0.0130 |
| C2 |
-0.0130 |
-0.2058 |
1.3123 |
|
1.3231 |
-0.1185 |
-0.0130 |
| C3 |
-0.0130 |
-0.2058 |
-1.3123 |
|
-1.2958 |
-0.2922 |
-0.0130 |
| H4 |
0.3079 |
1.5974 |
0.0000 |
|
-0.1057 |
1.5938 |
0.3079 |
| H5 |
-0.7732 |
-1.0032 |
1.2936 |
|
1.3572 |
-0.9154 |
-0.7732 |
| H6 |
-0.7732 |
-1.0032 |
-1.2936 |
|
-1.2244 |
-1.0866 |
-0.7732 |
| H7 |
0.9645 |
-0.6886 |
1.5016 |
|
1.5439 |
-0.5878 |
0.9645 |
| H8 |
-0.2284 |
0.4596 |
2.1603 |
|
2.1252 |
0.6016 |
-0.2284 |
| H9 |
0.9645 |
-0.6886 |
-1.5016 |
|
-1.4528 |
-0.7865 |
0.9645 |
| H10 |
-0.2284 |
0.4596 |
-2.1603 |
|
-2.1860 |
0.3156 |
-0.2284 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5174 |
1.5174 |
1.0896 |
2.1640 |
2.1640 |
2.1817 |
2.1732 |
2.1817 |
2.1732 |
| C2 |
1.5174 |
| 2.6246 |
2.2531 |
1.1019 |
2.8293 |
1.1066 |
1.0992 |
3.0178 |
3.5424 |
| C3 |
1.5174 |
2.6246 |
| 2.2531 |
2.8293 |
1.1019 |
3.0178 |
3.5424 |
1.1066 |
1.0992 |
| H4 |
1.0896 |
2.2531 |
2.2531 |
| 3.0992 |
3.0992 |
2.8128 |
2.4998 |
2.8128 |
2.4998 |
| H5 |
2.1640 |
1.1019 |
2.8293 |
3.0992 |
| 2.5872 |
1.7782 |
1.7854 |
3.3064 |
3.7903 |
| H6 |
2.1640 |
2.8293 |
1.1019 |
3.0992 |
2.5872 |
| 3.3064 |
3.7903 |
1.7782 |
1.7854 |
| H7 |
2.1817 |
1.1066 |
3.0178 |
2.8128 |
1.7782 |
3.3064 |
| 1.7820 |
3.0032 |
4.0189 |
| H8 |
2.1732 |
1.0992 |
3.5424 |
2.4998 |
1.7854 |
3.7903 |
1.7820 |
| 4.0189 |
4.3207 |
| H9 |
2.1817 |
3.0178 |
1.1066 |
2.8128 |
3.3064 |
1.7782 |
3.0032 |
4.0189 |
| 1.7820 |
| H10 |
2.1732 |
3.5424 |
1.0992 |
2.4998 |
3.7903 |
1.7854 |
4.0189 |
4.3207 |
1.7820 |
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Maximum atom distance is 4.3207Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
119.729 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.404 |
|
C1 |
C2 |
H7 |
111.532 |
|
C1 |
C2 |
H8 |
111.304 |
|
C1 |
C3 |
H6 |
110.404 |
|
C1 |
C3 |
H9 |
111.532 |
|
C1 |
C3 |
H10 |
111.304 |
|
C2 |
C1 |
H4 |
118.671 |
|
C3 |
C1 |
H4 |
118.671 |
|
H5 |
C2 |
H7 |
107.251 |
|
H5 |
C2 |
H8 |
108.416 |
|
H6 |
C3 |
H9 |
107.251 |
|
H6 |
C3 |
H10 |
108.416 |
|
H7 |
C2 |
H8 |
107.777 |
|
H9 |
C3 |
H10 |
107.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.