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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
B3LYP/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5998 |
|
0.0000 |
0.5998 |
0.0000 |
| C2 |
0.0000 |
1.2787 |
-0.2653 |
|
1.2787 |
-0.2653 |
0.0000 |
| C3 |
0.0000 |
-1.2787 |
-0.2653 |
|
-1.2787 |
-0.2653 |
0.0000 |
| H4 |
0.8827 |
0.0000 |
1.2519 |
|
0.0000 |
1.2519 |
0.8827 |
| H5 |
-0.8827 |
0.0000 |
1.2519 |
|
0.0000 |
1.2519 |
-0.8827 |
| H6 |
0.0000 |
2.1798 |
0.3582 |
|
2.1798 |
0.3582 |
0.0000 |
| H7 |
0.0000 |
-2.1798 |
0.3582 |
|
-2.1798 |
0.3582 |
0.0000 |
| H8 |
0.8874 |
1.3063 |
-0.9088 |
|
1.3063 |
-0.9088 |
0.8874 |
| H9 |
-0.8874 |
1.3063 |
-0.9088 |
|
1.3063 |
-0.9088 |
-0.8874 |
| H10 |
-0.8874 |
-1.3063 |
-0.9088 |
|
-1.3063 |
-0.9088 |
-0.8874 |
| H11 |
0.8874 |
-1.3063 |
-0.9088 |
|
-1.3063 |
-0.9088 |
0.8874 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5439 |
1.5439 |
1.0974 |
1.0974 |
2.1931 |
2.1931 |
2.1840 |
2.1840 |
2.1840 |
2.1840 |
| C2 |
1.5439 |
| 2.5573 |
2.1716 |
2.1716 |
1.0958 |
3.5142 |
1.0965 |
1.0965 |
2.8078 |
2.8078 |
| C3 |
1.5439 |
2.5573 |
| 2.1716 |
2.1716 |
3.5142 |
1.0958 |
2.8078 |
2.8078 |
1.0965 |
1.0965 |
| H4 |
1.0974 |
2.1716 |
2.1716 |
| 1.7653 |
2.5158 |
2.5158 |
2.5249 |
3.0835 |
3.0835 |
2.5249 |
| H5 |
1.0974 |
2.1716 |
2.1716 |
1.7653 |
| 2.5158 |
2.5158 |
3.0835 |
2.5249 |
2.5249 |
3.0835 |
| H6 |
2.1931 |
1.0958 |
3.5142 |
2.5158 |
2.5158 |
| 4.3596 |
1.7764 |
1.7764 |
3.8139 |
3.8139 |
| H7 |
2.1931 |
3.5142 |
1.0958 |
2.5158 |
2.5158 |
4.3596 |
| 3.8139 |
3.8139 |
1.7764 |
1.7764 |
| H8 |
2.1840 |
1.0965 |
2.8078 |
2.5249 |
3.0835 |
1.7764 |
3.8139 |
| 1.7748 |
3.1584 |
2.6126 |
| H9 |
2.1840 |
1.0965 |
2.8078 |
3.0835 |
2.5249 |
1.7764 |
3.8139 |
1.7748 |
| 2.6126 |
3.1584 |
| H10 |
2.1840 |
2.8078 |
1.0965 |
3.0835 |
2.5249 |
3.8139 |
1.7764 |
3.1584 |
2.6126 |
| 1.7748 |
| H11 |
2.1840 |
2.8078 |
1.0965 |
2.5249 |
3.0835 |
3.8139 |
1.7764 |
2.6126 |
3.1584 |
1.7748 |
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Maximum atom distance is 4.3596Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
111.834 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.236 |
|
C1 |
C2 |
H8 |
110.471 |
|
C1 |
C2 |
H9 |
110.471 |
|
C1 |
C3 |
H7 |
111.236 |
|
C1 |
C3 |
H10 |
110.471 |
|
C1 |
C3 |
H11 |
110.471 |
|
C2 |
C1 |
H4 |
109.449 |
|
C2 |
C1 |
H5 |
109.449 |
|
C3 |
C1 |
H4 |
109.449 |
|
C3 |
C1 |
H5 |
109.449 |
|
H4 |
C1 |
H5 |
107.093 |
|
H6 |
C2 |
H8 |
108.252 |
|
H6 |
C2 |
H9 |
108.252 |
|
H7 |
C3 |
H10 |
108.252 |
|
H7 |
C3 |
H11 |
108.252 |
|
H8 |
C2 |
H9 |
108.055 |
|
H10 |
C3 |
H11 |
108.055 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.