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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 C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
PBEPBE/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5878 |
|
0.0000 |
0.5878 |
0.0000 |
| C2 |
0.0000 |
1.2789 |
-0.2601 |
|
1.2789 |
-0.2601 |
0.0000 |
| C3 |
0.0000 |
-1.2789 |
-0.2601 |
|
-1.2789 |
-0.2601 |
0.0000 |
| H4 |
0.8832 |
0.0000 |
1.2535 |
|
0.0000 |
1.2535 |
0.8832 |
| H5 |
-0.8832 |
0.0000 |
1.2535 |
|
0.0000 |
1.2535 |
-0.8832 |
| H6 |
0.0000 |
2.1854 |
0.3684 |
|
2.1854 |
0.3684 |
0.0000 |
| H7 |
0.0000 |
-2.1854 |
0.3684 |
|
-2.1854 |
0.3684 |
0.0000 |
| H8 |
0.8900 |
1.3235 |
-0.9124 |
|
1.3235 |
-0.9124 |
0.8900 |
| H9 |
-0.8900 |
1.3235 |
-0.9124 |
|
1.3235 |
-0.9124 |
-0.8900 |
| H10 |
-0.8900 |
-1.3235 |
-0.9124 |
|
-1.3235 |
-0.9124 |
-0.8900 |
| H11 |
0.8900 |
-1.3235 |
-0.9124 |
|
-1.3235 |
-0.9124 |
0.8900 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5344 |
1.5344 |
1.1059 |
1.1059 |
2.1964 |
2.1964 |
2.1896 |
2.1896 |
2.1896 |
2.1896 |
| C2 |
1.5344 |
| 2.5578 |
2.1694 |
2.1694 |
1.1031 |
3.5209 |
1.1043 |
1.1043 |
2.8267 |
2.8267 |
| C3 |
1.5344 |
2.5578 |
| 2.1694 |
2.1694 |
3.5209 |
1.1031 |
2.8267 |
2.8267 |
1.1043 |
1.1043 |
| H4 |
1.1059 |
2.1694 |
2.1694 |
| 1.7663 |
2.5178 |
2.5178 |
2.5383 |
3.0962 |
3.0962 |
2.5383 |
| H5 |
1.1059 |
2.1694 |
2.1694 |
1.7663 |
| 2.5178 |
2.5178 |
3.0962 |
2.5383 |
2.5383 |
3.0962 |
| H6 |
2.1964 |
1.1031 |
3.5209 |
2.5178 |
2.5178 |
| 4.3709 |
1.7819 |
1.7819 |
3.8399 |
3.8399 |
| H7 |
2.1964 |
3.5209 |
1.1031 |
2.5178 |
2.5178 |
4.3709 |
| 3.8399 |
3.8399 |
1.7819 |
1.7819 |
| H8 |
2.1896 |
1.1043 |
2.8267 |
2.5383 |
3.0962 |
1.7819 |
3.8399 |
| 1.7799 |
3.1898 |
2.6471 |
| H9 |
2.1896 |
1.1043 |
2.8267 |
3.0962 |
2.5383 |
1.7819 |
3.8399 |
1.7799 |
| 2.6471 |
3.1898 |
| H10 |
2.1896 |
2.8267 |
1.1043 |
3.0962 |
2.5383 |
3.8399 |
1.7819 |
3.1898 |
2.6471 |
| 1.7799 |
| H11 |
2.1896 |
2.8267 |
1.1043 |
2.5383 |
3.0962 |
3.8399 |
1.7819 |
2.6471 |
3.1898 |
1.7799 |
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Maximum atom distance is 4.3709Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.912 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.725 |
|
C1 |
C2 |
H8 |
111.106 |
|
C1 |
C2 |
H9 |
111.106 |
|
C1 |
C3 |
H7 |
111.725 |
|
C1 |
C3 |
H10 |
111.106 |
|
C1 |
C3 |
H11 |
111.106 |
|
C2 |
C1 |
H4 |
109.427 |
|
C2 |
C1 |
H5 |
109.427 |
|
C3 |
C1 |
H4 |
109.427 |
|
C3 |
C1 |
H5 |
109.427 |
|
H4 |
C1 |
H5 |
105.985 |
|
H6 |
C2 |
H8 |
107.656 |
|
H6 |
C2 |
H9 |
107.656 |
|
H7 |
C3 |
H10 |
107.656 |
|
H7 |
C3 |
H11 |
107.656 |
|
H8 |
C2 |
H9 |
107.392 |
|
H10 |
C3 |
H11 |
107.392 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.