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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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Geometry for C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
PBEPBEultrafine/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 |
0.5877 |
|
0.0000 |
0.5877 |
0.0000 |
| C2 |
0.0000 |
1.2776 |
-0.2601 |
|
1.2776 |
-0.2601 |
0.0000 |
| C3 |
0.0000 |
-1.2776 |
-0.2601 |
|
-1.2776 |
-0.2601 |
0.0000 |
| H4 |
0.8835 |
0.0000 |
1.2540 |
|
0.0000 |
1.2540 |
0.8835 |
| H5 |
-0.8835 |
0.0000 |
1.2540 |
|
0.0000 |
1.2540 |
-0.8835 |
| H6 |
0.0000 |
2.1846 |
0.3689 |
|
2.1846 |
0.3689 |
0.0000 |
| H7 |
0.0000 |
-2.1846 |
0.3689 |
|
-2.1846 |
0.3689 |
0.0000 |
| H8 |
0.8904 |
1.3218 |
-0.9129 |
|
1.3218 |
-0.9129 |
0.8904 |
| H9 |
-0.8904 |
1.3218 |
-0.9129 |
|
1.3218 |
-0.9129 |
-0.8904 |
| H10 |
-0.8904 |
-1.3218 |
-0.9129 |
|
-1.3218 |
-0.9129 |
-0.8904 |
| H11 |
0.8904 |
-1.3218 |
-0.9129 |
|
-1.3218 |
-0.9129 |
0.8904 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5333 |
1.5333 |
1.1066 |
1.1066 |
2.1955 |
2.1955 |
2.1890 |
2.1890 |
2.1890 |
2.1890 |
| C2 |
1.5333 |
| 2.5551 |
2.1691 |
2.1691 |
1.1038 |
3.5188 |
1.1049 |
1.1049 |
2.8241 |
2.8241 |
| C3 |
1.5333 |
2.5551 |
| 2.1691 |
2.1691 |
3.5188 |
1.1038 |
2.8241 |
2.8241 |
1.1049 |
1.1049 |
| H4 |
1.1066 |
2.1691 |
2.1691 |
| 1.7670 |
2.5172 |
2.5172 |
2.5382 |
3.0966 |
3.0966 |
2.5382 |
| H5 |
1.1066 |
2.1691 |
2.1691 |
1.7670 |
| 2.5172 |
2.5172 |
3.0966 |
2.5382 |
2.5382 |
3.0966 |
| H6 |
2.1955 |
1.1038 |
3.5188 |
2.5172 |
2.5172 |
| 4.3692 |
1.7833 |
1.7833 |
3.8380 |
3.8380 |
| H7 |
2.1955 |
3.5188 |
1.1038 |
2.5172 |
2.5172 |
4.3692 |
| 3.8380 |
3.8380 |
1.7833 |
1.7833 |
| H8 |
2.1890 |
1.1049 |
2.8241 |
2.5382 |
3.0966 |
1.7833 |
3.8380 |
| 1.7808 |
3.1874 |
2.6435 |
| H9 |
2.1890 |
1.1049 |
2.8241 |
3.0966 |
2.5382 |
1.7833 |
3.8380 |
1.7808 |
| 2.6435 |
3.1874 |
| H10 |
2.1890 |
2.8241 |
1.1049 |
3.0966 |
2.5382 |
3.8380 |
1.7833 |
3.1874 |
2.6435 |
| 1.7808 |
| H11 |
2.1890 |
2.8241 |
1.1049 |
2.5382 |
3.0966 |
3.8380 |
1.7833 |
2.6435 |
3.1874 |
1.7808 |
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Maximum atom distance is 4.3692Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.862 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.692 |
|
C1 |
C2 |
H8 |
111.101 |
|
C1 |
C2 |
H9 |
111.101 |
|
C1 |
C3 |
H7 |
111.692 |
|
C1 |
C3 |
H10 |
111.101 |
|
C1 |
C3 |
H11 |
111.101 |
|
C2 |
C1 |
H4 |
109.446 |
|
C2 |
C1 |
H5 |
109.446 |
|
C3 |
C1 |
H4 |
109.446 |
|
C3 |
C1 |
H5 |
109.446 |
|
H4 |
C1 |
H5 |
105.960 |
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H6 |
C2 |
H8 |
107.686 |
|
H6 |
C2 |
H9 |
107.686 |
|
H7 |
C3 |
H10 |
107.686 |
|
H7 |
C3 |
H11 |
107.686 |
|
H8 |
C2 |
H9 |
107.379 |
|
H10 |
C3 |
H11 |
107.379 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.