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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 C3H7 (n-Propyl radical)
2A" C1
1910171554
InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 INChIKey=OCBFFGCSTGGPSQ-UHFFFAOYSA-N
B1B95/Def2TZVPP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2912 |
-0.2938 |
-0.0244 |
|
-1.2893 |
-0.3024 |
-0.0154 |
C2 |
0.0806 |
0.5503 |
0.0378 |
|
-0.0840 |
0.5506 |
0.0231 |
C3 |
-1.2158 |
-0.2396 |
-0.0278 |
|
1.2173 |
-0.2326 |
-0.0224 |
H4 |
-2.0834 |
0.4152 |
0.0207 |
|
2.0807 |
0.4286 |
0.0078 |
H5 |
-1.2768 |
-0.8085 |
-0.9538 |
|
1.2812 |
-0.8257 |
-0.9329 |
H6 |
-1.2825 |
-0.9453 |
0.7990 |
|
1.2889 |
-0.9155 |
0.8230 |
H7 |
0.0897 |
1.1461 |
0.9615 |
|
-0.0962 |
1.1709 |
0.9305 |
H8 |
0.1073 |
1.2928 |
-0.7646 |
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-0.1159 |
1.2711 |
-0.7989 |
H9 |
2.2617 |
0.1392 |
-0.2124 |
|
-2.2626 |
0.1193 |
-0.2141 |
H10 |
1.2482 |
-1.3410 |
0.2357 |
|
-1.2396 |
-1.3420 |
0.2725 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4771 |
2.5076 |
3.4485 |
2.7791 |
2.7796 |
2.1187 |
2.1135 |
1.0792 |
1.0799 |
C2 |
1.4771 |
|
1.5195 |
2.1682 |
2.1614 |
2.1619 |
1.0992 |
1.0936 |
2.2336 |
2.2314 |
C3 |
2.5076 |
1.5195 |
|
1.0880 |
1.0885 |
1.0890 |
2.1455 |
2.1545 |
3.5029 |
2.7118 |
H4 |
3.4485 |
2.1682 |
1.0880 |
| 1.7600 |
1.7602 |
2.4782 |
2.4871 |
4.3600 |
3.7722 |
H5 |
2.7791 |
2.1614 |
1.0885 |
1.7600 |
| 1.7581 |
3.0587 |
2.5232 |
3.7374 |
2.8414 |
H6 |
2.7796 |
2.1619 |
1.0890 |
1.7602 |
1.7581 |
| 2.5066 |
3.0635 |
3.8418 |
2.6226 |
H7 |
2.1187 |
1.0992 |
2.1455 |
2.4782 |
3.0587 |
2.5066 |
| 1.7324 |
2.6664 |
2.8381 |
H8 |
2.1135 |
1.0936 |
2.1545 |
2.4871 |
2.5232 |
3.0635 |
1.7324 |
| 2.5054 |
3.0395 |
H9 |
1.0792 |
2.2336 |
3.5029 |
4.3600 |
3.7374 |
3.8418 |
2.6664 |
2.5054 |
| 1.8490 |
H10 |
1.0799 |
2.2314 |
2.7118 |
3.7722 |
2.8414 |
2.6226 |
2.8381 |
3.0395 |
1.8490 |
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Maximum atom distance is 4.3600Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.603 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.773 |
|
C1 |
C2 |
H8 |
109.697 |
C2 |
C1 |
H9 |
121.007 |
|
C2 |
C1 |
H10 |
120.754 |
C2 |
C3 |
H4 |
111.440 |
|
C2 |
C3 |
H5 |
110.866 |
C2 |
C3 |
H6 |
110.873 |
|
C3 |
C2 |
H7 |
108.973 |
C3 |
C2 |
H8 |
110.008 |
|
H4 |
C3 |
H5 |
107.925 |
H4 |
C3 |
H6 |
107.901 |
|
H5 |
C3 |
H6 |
107.683 |
H7 |
C2 |
H8 |
104.379 |
|
H9 |
C1 |
H10 |
117.827 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.