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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
mPW1PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5821 |
|
0.0000 |
0.5821 |
0.0000 |
| C2 |
0.0000 |
1.2702 |
-0.2578 |
|
1.2702 |
-0.2578 |
0.0000 |
| C3 |
0.0000 |
-1.2702 |
-0.2578 |
|
-1.2702 |
-0.2578 |
0.0000 |
| H4 |
0.8796 |
0.0000 |
1.2475 |
|
0.0000 |
1.2475 |
0.8796 |
| H5 |
-0.8796 |
0.0000 |
1.2475 |
|
0.0000 |
1.2475 |
-0.8796 |
| H6 |
0.0000 |
2.1731 |
0.3704 |
|
2.1731 |
0.3704 |
0.0000 |
| H7 |
0.0000 |
-2.1731 |
0.3704 |
|
-2.1731 |
0.3704 |
0.0000 |
| H8 |
0.8871 |
1.3178 |
-0.9088 |
|
1.3178 |
-0.9088 |
0.8871 |
| H9 |
-0.8871 |
1.3178 |
-0.9088 |
|
1.3178 |
-0.9088 |
-0.8871 |
| H10 |
-0.8871 |
-1.3178 |
-0.9088 |
|
-1.3178 |
-0.9088 |
-0.8871 |
| H11 |
0.8871 |
-1.3178 |
-0.9088 |
|
-1.3178 |
-0.9088 |
0.8871 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5227 |
1.5227 |
1.1029 |
1.1029 |
2.1834 |
2.1834 |
2.1786 |
2.1786 |
2.1786 |
2.1786 |
| C2 |
1.5227 |
| 2.5404 |
2.1571 |
2.1571 |
1.0999 |
3.5001 |
1.1014 |
1.1014 |
2.8122 |
2.8122 |
| C3 |
1.5227 |
2.5404 |
| 2.1571 |
2.1571 |
3.5001 |
1.0999 |
2.8122 |
2.8122 |
1.1014 |
1.1014 |
| H4 |
1.1029 |
2.1571 |
2.1571 |
| 1.7591 |
2.5031 |
2.5031 |
2.5271 |
3.0834 |
3.0834 |
2.5271 |
| H5 |
1.1029 |
2.1571 |
2.1571 |
1.7591 |
| 2.5031 |
2.5031 |
3.0834 |
2.5271 |
2.5271 |
3.0834 |
| H6 |
2.1834 |
1.0999 |
3.5001 |
2.5031 |
2.5031 |
| 4.3462 |
1.7762 |
1.7762 |
3.8223 |
3.8223 |
| H7 |
2.1834 |
3.5001 |
1.0999 |
2.5031 |
2.5031 |
4.3462 |
| 3.8223 |
3.8223 |
1.7762 |
1.7762 |
| H8 |
2.1786 |
1.1014 |
2.8122 |
2.5271 |
3.0834 |
1.7762 |
3.8223 |
| 1.7742 |
3.1772 |
2.6356 |
| H9 |
2.1786 |
1.1014 |
2.8122 |
3.0834 |
2.5271 |
1.7762 |
3.8223 |
1.7742 |
| 2.6356 |
3.1772 |
| H10 |
2.1786 |
2.8122 |
1.1014 |
3.0834 |
2.5271 |
3.8223 |
1.7762 |
3.1772 |
2.6356 |
| 1.7742 |
| H11 |
2.1786 |
2.8122 |
1.1014 |
2.5271 |
3.0834 |
3.8223 |
1.7762 |
2.6356 |
3.1772 |
1.7742 |
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Maximum atom distance is 4.3462Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
113.058 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.701 |
|
C1 |
C2 |
H8 |
111.226 |
|
C1 |
C2 |
H9 |
111.226 |
|
C1 |
C3 |
H7 |
111.701 |
|
C1 |
C3 |
H10 |
111.226 |
|
C1 |
C3 |
H11 |
111.226 |
|
C2 |
C1 |
H4 |
109.436 |
|
C2 |
C1 |
H5 |
109.436 |
|
C3 |
C1 |
H4 |
109.436 |
|
C3 |
C1 |
H5 |
109.436 |
|
H4 |
C1 |
H5 |
105.779 |
|
H6 |
C2 |
H8 |
107.584 |
|
H6 |
C2 |
H9 |
107.584 |
|
H7 |
C3 |
H10 |
107.584 |
|
H7 |
C3 |
H11 |
107.584 |
|
H8 |
C2 |
H9 |
107.307 |
|
H10 |
C3 |
H11 |
107.307 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.