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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
MP2/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5932 |
|
0.0000 |
0.5932 |
0.0000 |
| C2 |
0.0000 |
1.2865 |
-0.2634 |
|
1.2865 |
-0.2634 |
0.0000 |
| C3 |
0.0000 |
-1.2865 |
-0.2634 |
|
-1.2865 |
-0.2634 |
0.0000 |
| H4 |
0.8824 |
0.0000 |
1.2527 |
|
0.0000 |
1.2527 |
0.8824 |
| H5 |
-0.8824 |
0.0000 |
1.2527 |
|
0.0000 |
1.2527 |
-0.8824 |
| H6 |
0.0000 |
2.1865 |
0.3674 |
|
2.1865 |
0.3674 |
0.0000 |
| H7 |
0.0000 |
-2.1865 |
0.3674 |
|
-2.1865 |
0.3674 |
0.0000 |
| H8 |
0.8893 |
1.3232 |
-0.9097 |
|
1.3232 |
-0.9097 |
0.8893 |
| H9 |
-0.8893 |
1.3232 |
-0.9097 |
|
1.3232 |
-0.9097 |
-0.8893 |
| H10 |
-0.8893 |
-1.3232 |
-0.9097 |
|
-1.3232 |
-0.9097 |
-0.8893 |
| H11 |
0.8893 |
-1.3232 |
-0.9097 |
|
-1.3232 |
-0.9097 |
0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5455 |
1.5455 |
1.1016 |
1.1016 |
2.1982 |
2.1982 |
2.1910 |
2.1910 |
2.1910 |
2.1910 |
| C2 |
1.5455 |
| 2.5730 |
2.1753 |
2.1753 |
1.0991 |
3.5298 |
1.1000 |
1.1000 |
2.8318 |
2.8318 |
| C3 |
1.5455 |
2.5730 |
| 2.1753 |
2.1753 |
3.5298 |
1.0991 |
2.8318 |
2.8318 |
1.1000 |
1.1000 |
| H4 |
1.1016 |
2.1753 |
2.1753 |
| 1.7648 |
2.5186 |
2.5186 |
2.5351 |
3.0929 |
3.0929 |
2.5351 |
| H5 |
1.1016 |
2.1753 |
2.1753 |
1.7648 |
| 2.5186 |
2.5186 |
3.0929 |
2.5351 |
2.5351 |
3.0929 |
| H6 |
2.1982 |
1.0991 |
3.5298 |
2.5186 |
2.5186 |
| 4.3731 |
1.7797 |
1.7797 |
3.8393 |
3.8393 |
| H7 |
2.1982 |
3.5298 |
1.0991 |
2.5186 |
2.5186 |
4.3731 |
| 3.8393 |
3.8393 |
1.7797 |
1.7797 |
| H8 |
2.1910 |
1.1000 |
2.8318 |
2.5351 |
3.0929 |
1.7797 |
3.8393 |
| 1.7786 |
3.1885 |
2.6464 |
| H9 |
2.1910 |
1.1000 |
2.8318 |
3.0929 |
2.5351 |
1.7797 |
3.8393 |
1.7786 |
| 2.6464 |
3.1885 |
| H10 |
2.1910 |
2.8318 |
1.1000 |
3.0929 |
2.5351 |
3.8393 |
1.7797 |
3.1885 |
2.6464 |
| 1.7786 |
| H11 |
2.1910 |
2.8318 |
1.1000 |
2.5351 |
3.0929 |
3.8393 |
1.7797 |
2.6464 |
3.1885 |
1.7786 |
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Maximum atom distance is 4.3731Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.688 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.319 |
|
C1 |
C2 |
H8 |
110.698 |
|
C1 |
C2 |
H9 |
110.698 |
|
C1 |
C3 |
H7 |
111.319 |
|
C1 |
C3 |
H10 |
110.698 |
|
C1 |
C3 |
H11 |
110.698 |
|
C2 |
C1 |
H4 |
109.377 |
|
C2 |
C1 |
H5 |
109.377 |
|
C3 |
C1 |
H4 |
109.377 |
|
C3 |
C1 |
H5 |
109.377 |
|
H4 |
C1 |
H5 |
106.450 |
|
H6 |
C2 |
H8 |
108.053 |
|
H6 |
C2 |
H9 |
108.053 |
|
H7 |
C3 |
H10 |
108.053 |
|
H7 |
C3 |
H11 |
108.053 |
|
H8 |
C2 |
H9 |
107.891 |
|
H10 |
C3 |
H11 |
107.891 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.