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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3436 |
-0.0874 |
0.0000 |
|
1.3442 |
-0.0788 |
0.0043 |
| C2 |
0.0000 |
0.5804 |
0.0000 |
|
-0.0037 |
0.5800 |
-0.0210 |
| C3 |
1.1705 |
-0.4149 |
0.0000 |
|
-1.1679 |
-0.4222 |
0.0141 |
| H4 |
2.1231 |
0.1077 |
0.0000 |
|
-2.1237 |
0.0939 |
-0.0057 |
| H5 |
1.1375 |
-1.0541 |
0.8776 |
|
-1.1317 |
-1.0289 |
0.9143 |
| H6 |
1.1375 |
-1.0541 |
-0.8776 |
|
-1.1298 |
-1.0925 |
-0.8397 |
| H7 |
0.0853 |
1.2248 |
-0.8717 |
|
-0.0922 |
1.1918 |
-0.9156 |
| H8 |
0.0853 |
1.2248 |
0.8717 |
|
-0.0940 |
1.2550 |
0.8266 |
| H9 |
-1.7650 |
-0.4586 |
0.9183 |
|
1.7669 |
-0.4136 |
0.9357 |
| H10 |
-1.7650 |
-0.4586 |
-0.9183 |
|
1.7689 |
-0.4802 |
-0.8996 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5004 |
2.5354 |
3.4722 |
2.8037 |
2.8037 |
2.1269 |
2.1269 |
1.0763 |
1.0763 |
| C2 |
1.5004 |
|
1.5365 |
2.1750 |
2.1762 |
2.1762 |
1.0874 |
1.0874 |
2.2445 |
2.2445 |
| C3 |
2.5354 |
1.5365 |
|
1.0865 |
1.0862 |
1.0862 |
2.1509 |
2.1509 |
3.0761 |
3.0761 |
| H4 |
3.4722 |
2.1750 |
1.0865 |
| 1.7582 |
1.7582 |
2.4820 |
2.4820 |
4.0349 |
4.0349 |
| H5 |
2.8037 |
2.1762 |
1.0862 |
1.7582 |
| 1.7552 |
3.0595 |
2.5101 |
2.9632 |
3.4647 |
| H6 |
2.8037 |
2.1762 |
1.0862 |
1.7582 |
1.7552 |
| 2.5101 |
3.0595 |
3.4647 |
2.9632 |
| H7 |
2.1269 |
1.0874 |
2.1509 |
2.4820 |
3.0595 |
2.5101 |
| 1.7434 |
3.0759 |
2.5019 |
| H8 |
2.1269 |
1.0874 |
2.1509 |
2.4820 |
2.5101 |
3.0595 |
1.7434 |
| 2.5019 |
3.0759 |
| H9 |
1.0763 |
2.2445 |
3.0761 |
4.0349 |
2.9632 |
3.4647 |
3.0759 |
2.5019 |
| 1.8365 |
| H10 |
1.0763 |
2.2445 |
3.0761 |
4.0349 |
3.4647 |
2.9632 |
2.5019 |
3.0759 |
1.8365 |
|
Maximum atom distance is 4.0349Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.196 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.511 |
|
C1 |
C2 |
H8 |
109.511 |
|
C2 |
C1 |
H9 |
120.268 |
|
C2 |
C1 |
H10 |
120.268 |
|
C2 |
C3 |
H4 |
110.875 |
|
C2 |
C3 |
H5 |
110.979 |
|
C2 |
C3 |
H6 |
110.979 |
|
C3 |
C2 |
H7 |
108.915 |
|
C3 |
C2 |
H8 |
108.915 |
|
H4 |
C3 |
H5 |
108.043 |
|
H4 |
C3 |
H6 |
108.043 |
|
H5 |
C3 |
H6 |
107.792 |
|
H7 |
C2 |
H8 |
106.576 |
|
H9 |
C1 |
H10 |
117.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.