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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
TPSSh/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3015 |
-0.2933 |
-0.0327 |
|
-1.3000 |
-0.3013 |
-0.0203 |
C2 |
0.0795 |
0.5543 |
0.0566 |
|
-0.0824 |
0.5555 |
0.0374 |
C3 |
-1.2254 |
-0.2450 |
-0.0411 |
|
1.2267 |
-0.2396 |
-0.0345 |
H4 |
-2.0960 |
0.4124 |
0.0285 |
|
2.0937 |
0.4245 |
0.0108 |
H5 |
-1.2816 |
-0.7826 |
-0.9912 |
|
1.2844 |
-0.8096 |
-0.9655 |
H6 |
-1.2925 |
-0.9812 |
0.7651 |
|
1.2990 |
-0.9470 |
0.7967 |
H7 |
0.0791 |
1.1128 |
1.0087 |
|
-0.0838 |
1.1467 |
0.9695 |
H8 |
0.1054 |
1.3224 |
-0.7254 |
|
-0.1137 |
1.2958 |
-0.7708 |
H9 |
2.2534 |
0.1277 |
-0.3367 |
|
-2.2545 |
0.1036 |
-0.3372 |
H10 |
1.2986 |
-1.3073 |
0.3541 |
|
-1.2909 |
-1.3012 |
0.4014 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4899 |
2.5274 |
3.4706 |
2.7983 |
2.7998 |
2.1344 |
2.1263 |
1.0843 |
1.0853 |
C2 |
1.4899 |
|
1.5333 |
2.1802 |
2.1766 |
2.1777 |
1.1038 |
1.0965 |
2.2500 |
2.2450 |
C3 |
2.5274 |
1.5333 |
|
1.0931 |
1.0931 |
1.0939 |
2.1558 |
2.1671 |
3.5112 |
2.7668 |
H4 |
3.4706 |
2.1802 |
1.0931 |
| 1.7695 |
1.7692 |
2.4864 |
2.4986 |
4.3739 |
3.8192 |
H5 |
2.7983 |
2.1766 |
1.0931 |
1.7695 |
| 1.7676 |
3.0730 |
2.5349 |
3.7085 |
2.9567 |
H6 |
2.7998 |
2.1777 |
1.0939 |
1.7692 |
1.7676 |
| 2.5151 |
3.0795 |
3.8752 |
2.6437 |
H7 |
2.1344 |
1.1038 |
2.1558 |
2.4864 |
3.0730 |
2.5151 |
| 1.7469 |
2.7400 |
2.7879 |
H8 |
2.1263 |
1.0965 |
2.1671 |
2.4986 |
2.5349 |
3.0795 |
1.7469 |
| 2.4885 |
3.0829 |
H9 |
1.0843 |
2.2500 |
3.5112 |
4.3739 |
3.7085 |
3.8752 |
2.7400 |
2.4885 |
| 1.8568 |
H10 |
1.0853 |
2.2450 |
2.7668 |
3.8192 |
2.9567 |
2.6437 |
2.7879 |
3.0829 |
1.8568 |
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Maximum atom distance is 4.3739Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.433 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.861 |
|
C1 |
C2 |
H8 |
109.656 |
C2 |
C1 |
H9 |
121.067 |
|
C2 |
C1 |
H10 |
120.526 |
C2 |
C3 |
H4 |
111.112 |
|
C2 |
C3 |
H5 |
110.821 |
C2 |
C3 |
H6 |
110.863 |
|
C3 |
C2 |
H7 |
108.569 |
C3 |
C2 |
H8 |
109.872 |
|
H4 |
C3 |
H5 |
108.072 |
H4 |
C3 |
H6 |
107.993 |
|
H5 |
C3 |
H6 |
107.848 |
H7 |
C2 |
H8 |
105.113 |
|
H9 |
C1 |
H10 |
117.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.