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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
CID/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 |
0.5865 |
|
0.0000 |
0.5865 |
0.0000 |
| C2 |
0.0000 |
1.2692 |
-0.2599 |
|
1.2692 |
-0.2599 |
0.0000 |
| C3 |
0.0000 |
-1.2692 |
-0.2599 |
|
-1.2692 |
-0.2599 |
0.0000 |
| H4 |
0.8744 |
0.0000 |
1.2426 |
|
0.0000 |
1.2426 |
0.8744 |
| H5 |
-0.8744 |
0.0000 |
1.2426 |
|
0.0000 |
1.2426 |
-0.8744 |
| H6 |
0.0000 |
2.1649 |
0.3634 |
|
2.1649 |
0.3634 |
0.0000 |
| H7 |
0.0000 |
-2.1649 |
0.3634 |
|
-2.1649 |
0.3634 |
0.0000 |
| H8 |
0.8815 |
1.3091 |
-0.9031 |
|
1.3091 |
-0.9031 |
0.8815 |
| H9 |
-0.8815 |
1.3091 |
-0.9031 |
|
1.3091 |
-0.9031 |
-0.8815 |
| H10 |
-0.8815 |
-1.3091 |
-0.9031 |
|
-1.3091 |
-0.9031 |
-0.8815 |
| H11 |
0.8815 |
-1.3091 |
-0.9031 |
|
-1.3091 |
-0.9031 |
0.8815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5255 |
1.5255 |
1.0932 |
1.0932 |
2.1763 |
2.1763 |
2.1702 |
2.1702 |
2.1702 |
2.1702 |
| C2 |
1.5255 |
| 2.5383 |
2.1524 |
2.1524 |
1.0912 |
3.4901 |
1.0920 |
1.0920 |
2.7997 |
2.7997 |
| C3 |
1.5255 |
2.5383 |
| 2.1524 |
2.1524 |
3.4901 |
1.0912 |
2.7997 |
2.7997 |
1.0920 |
1.0920 |
| H4 |
1.0932 |
2.1524 |
2.1524 |
| 1.7489 |
2.4948 |
2.4948 |
2.5135 |
3.0662 |
3.0662 |
2.5135 |
| H5 |
1.0932 |
2.1524 |
2.1524 |
1.7489 |
| 2.4948 |
2.4948 |
3.0662 |
2.5135 |
2.5135 |
3.0662 |
| H6 |
2.1763 |
1.0912 |
3.4901 |
2.4948 |
2.4948 |
| 4.3297 |
1.7646 |
1.7646 |
3.8012 |
3.8012 |
| H7 |
2.1763 |
3.4901 |
1.0912 |
2.4948 |
2.4948 |
4.3297 |
| 3.8012 |
3.8012 |
1.7646 |
1.7646 |
| H8 |
2.1702 |
1.0920 |
2.7997 |
2.5135 |
3.0662 |
1.7646 |
3.8012 |
| 1.7631 |
3.1564 |
2.6181 |
| H9 |
2.1702 |
1.0920 |
2.7997 |
3.0662 |
2.5135 |
1.7646 |
3.8012 |
1.7631 |
| 2.6181 |
3.1564 |
| H10 |
2.1702 |
2.7997 |
1.0920 |
3.0662 |
2.5135 |
3.8012 |
1.7646 |
3.1564 |
2.6181 |
| 1.7631 |
| H11 |
2.1702 |
2.7997 |
1.0920 |
2.5135 |
3.0662 |
3.8012 |
1.7646 |
2.6181 |
3.1564 |
1.7631 |
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Maximum atom distance is 4.3297Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.606 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.471 |
|
C1 |
C2 |
H8 |
110.930 |
|
C1 |
C2 |
H9 |
110.930 |
|
C1 |
C3 |
H7 |
111.471 |
|
C1 |
C3 |
H10 |
110.930 |
|
C1 |
C3 |
H11 |
110.930 |
|
C2 |
C1 |
H4 |
109.449 |
|
C2 |
C1 |
H5 |
109.449 |
|
C3 |
C1 |
H4 |
109.449 |
|
C3 |
C1 |
H5 |
109.449 |
|
H4 |
C1 |
H5 |
106.237 |
|
H6 |
C2 |
H8 |
107.847 |
|
H6 |
C2 |
H9 |
107.847 |
|
H7 |
C3 |
H10 |
107.847 |
|
H7 |
C3 |
H11 |
107.847 |
|
H8 |
C2 |
H9 |
107.656 |
|
H10 |
C3 |
H11 |
107.656 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.