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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 C3H7 (n-Propyl radical)
2A" C1
1910171554
InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 INChIKey=OCBFFGCSTGGPSQ-UHFFFAOYSA-N
HF/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3123 |
-0.2948 |
-0.0320 |
|
-1.3089 |
-0.3108 |
-0.0174 |
| C2 |
0.0730 |
0.5644 |
0.0565 |
|
-0.0794 |
0.5660 |
0.0207 |
| C3 |
-1.2294 |
-0.2506 |
-0.0400 |
|
1.2322 |
-0.2389 |
-0.0204 |
| H4 |
-2.0980 |
0.3960 |
0.0270 |
|
2.0934 |
0.4203 |
0.0085 |
| H5 |
-1.2809 |
-0.7870 |
-0.9814 |
|
1.2931 |
-0.8327 |
-0.9261 |
| H6 |
-1.2909 |
-0.9782 |
0.7633 |
|
1.2986 |
-0.9139 |
0.8272 |
| H7 |
0.0740 |
1.1187 |
0.9953 |
|
-0.0899 |
1.1780 |
0.9228 |
| H8 |
0.0938 |
1.3118 |
-0.7312 |
|
-0.1054 |
1.2622 |
-0.8124 |
| H9 |
2.2566 |
0.1260 |
-0.3313 |
|
-2.2565 |
0.0798 |
-0.3455 |
| H10 |
1.3102 |
-1.3013 |
0.3510 |
|
-1.2972 |
-1.2912 |
0.4281 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5106 |
2.5421 |
3.4800 |
2.8050 |
2.8064 |
2.1416 |
2.1341 |
1.0762 |
1.0769 |
| C2 |
1.5106 |
|
1.5394 |
2.1777 |
2.1763 |
2.1770 |
1.0902 |
1.0861 |
2.2607 |
2.2579 |
| C3 |
2.5421 |
1.5394 |
|
1.0849 |
1.0847 |
1.0855 |
2.1553 |
2.1609 |
3.5183 |
2.7760 |
| H4 |
3.4800 |
2.1777 |
1.0849 |
| 1.7561 |
1.7556 |
2.4854 |
2.4935 |
4.3776 |
3.8212 |
| H5 |
2.8050 |
2.1763 |
1.0847 |
1.7561 |
| 1.7551 |
3.0617 |
2.5213 |
3.7107 |
2.9586 |
| H6 |
2.8064 |
2.1770 |
1.0855 |
1.7556 |
1.7551 |
| 2.5127 |
3.0651 |
3.8732 |
2.6533 |
| H7 |
2.1416 |
1.0902 |
2.1553 |
2.4854 |
3.0617 |
2.5127 |
| 1.7373 |
2.7402 |
2.7927 |
| H8 |
2.1341 |
1.0861 |
2.1609 |
2.4935 |
2.5213 |
3.0651 |
1.7373 |
| 2.4987 |
3.0788 |
| H9 |
1.0762 |
2.2607 |
3.5183 |
4.3776 |
3.7107 |
3.8732 |
2.7402 |
2.4987 |
| 1.8434 |
| H10 |
1.0769 |
2.2579 |
2.7760 |
3.8212 |
2.9586 |
2.6533 |
2.7927 |
3.0788 |
1.8434 |
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Maximum atom distance is 4.3776Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.913 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.808 |
|
C1 |
C2 |
H8 |
109.463 |
|
C2 |
C1 |
H9 |
120.916 |
|
C2 |
C1 |
H10 |
120.604 |
|
C2 |
C3 |
H4 |
110.974 |
|
C2 |
C3 |
H5 |
110.877 |
|
C2 |
C3 |
H6 |
110.881 |
|
C3 |
C2 |
H7 |
108.900 |
|
C3 |
C2 |
H8 |
109.578 |
|
H4 |
C3 |
H5 |
108.073 |
|
H4 |
C3 |
H6 |
107.966 |
|
H5 |
C3 |
H6 |
107.943 |
|
H7 |
C2 |
H8 |
105.940 |
|
H9 |
C1 |
H10 |
117.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.