|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H7 (n-Propyl radical)
2A" C1
1910171554
InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 INChIKey=OCBFFGCSTGGPSQ-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2935 |
-0.2956 |
-0.0437 |
|
-1.2921 |
-0.3034 |
-0.0295 |
C2 |
0.0763 |
0.5563 |
0.0583 |
|
-0.0790 |
0.5579 |
0.0344 |
C3 |
-1.2174 |
-0.2457 |
-0.0407 |
|
1.2185 |
-0.2415 |
-0.0313 |
H4 |
-2.0894 |
0.4003 |
0.0368 |
|
2.0874 |
0.4115 |
0.0172 |
H5 |
-1.2699 |
-0.7742 |
-0.9901 |
|
1.2727 |
-0.8101 |
-0.9571 |
H6 |
-1.2739 |
-0.9849 |
0.7566 |
|
1.2793 |
-0.9452 |
0.7971 |
H7 |
0.0805 |
1.1070 |
1.0069 |
|
-0.0849 |
1.1490 |
0.9583 |
H8 |
0.0976 |
1.3196 |
-0.7212 |
|
-0.1046 |
1.2868 |
-0.7774 |
H9 |
2.2461 |
0.1298 |
-0.3139 |
|
-2.2470 |
0.1054 |
-0.3168 |
H10 |
1.2945 |
-1.2873 |
0.3809 |
|
-1.2880 |
-1.2758 |
0.4375 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4891 |
2.5114 |
3.4546 |
2.7740 |
2.7762 |
2.1313 |
2.1209 |
1.0777 |
1.0788 |
C2 |
1.4891 |
|
1.5254 |
2.1714 |
2.1637 |
2.1647 |
1.0968 |
1.0913 |
2.2424 |
2.2331 |
C3 |
2.5114 |
1.5254 |
|
1.0880 |
1.0878 |
1.0887 |
2.1475 |
2.1547 |
3.4945 |
2.7518 |
H4 |
3.4546 |
2.1714 |
1.0880 |
| 1.7622 |
1.7612 |
2.4797 |
2.4905 |
4.3580 |
3.7970 |
H5 |
2.7740 |
2.1637 |
1.0878 |
1.7622 |
| 1.7593 |
3.0578 |
2.5152 |
3.6927 |
2.9528 |
H6 |
2.7762 |
2.1647 |
1.0887 |
1.7612 |
1.7593 |
| 2.5046 |
3.0620 |
3.8444 |
2.6133 |
H7 |
2.1313 |
1.0968 |
2.1475 |
2.4797 |
3.0578 |
2.5046 |
| 1.7412 |
2.7183 |
2.7565 |
H8 |
2.1209 |
1.0913 |
2.1547 |
2.4905 |
2.5152 |
3.0620 |
1.7412 |
| 2.4895 |
3.0730 |
H9 |
1.0777 |
2.2424 |
3.4945 |
4.3580 |
3.6927 |
3.8444 |
2.7183 |
2.4895 |
| 1.8429 |
H10 |
1.0788 |
2.2331 |
2.7518 |
3.7970 |
2.9528 |
2.6133 |
2.7565 |
3.0730 |
1.8429 |
|
Maximum atom distance is 4.3580Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.831 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
110.084 |
|
C1 |
C2 |
H8 |
109.590 |
C2 |
C1 |
H9 |
120.923 |
|
C2 |
C1 |
H10 |
119.982 |
C2 |
C3 |
H4 |
111.281 |
|
C2 |
C3 |
H5 |
110.668 |
C2 |
C3 |
H6 |
110.699 |
|
C3 |
C2 |
H7 |
108.864 |
C3 |
C2 |
H8 |
109.751 |
|
H4 |
C3 |
H5 |
108.176 |
H4 |
C3 |
H6 |
108.024 |
|
H5 |
C3 |
H6 |
107.869 |
H7 |
C2 |
H8 |
105.456 |
|
H9 |
C1 |
H10 |
117.429 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.