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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
MP4/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5920 |
|
0.5920 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2748 |
-0.2620 |
|
-0.2620 |
0.0000 |
1.2748 |
| C3 |
0.0000 |
-1.2748 |
-0.2620 |
|
-0.2620 |
0.0000 |
-1.2748 |
| H4 |
0.8816 |
0.0000 |
1.2489 |
|
1.2489 |
0.8816 |
0.0000 |
| H5 |
-0.8816 |
0.0000 |
1.2489 |
|
1.2489 |
-0.8816 |
0.0000 |
| H6 |
0.0000 |
2.1764 |
0.3634 |
|
0.3634 |
0.0000 |
2.1764 |
| H7 |
0.0000 |
-2.1764 |
0.3634 |
|
0.3634 |
0.0000 |
-2.1764 |
| H8 |
0.8876 |
1.3091 |
-0.9080 |
|
-0.9080 |
0.8876 |
1.3091 |
| H9 |
-0.8876 |
1.3091 |
-0.9080 |
|
-0.9080 |
-0.8876 |
1.3091 |
| H10 |
-0.8876 |
-1.3091 |
-0.9080 |
|
-0.9080 |
-0.8876 |
-1.3091 |
| H11 |
0.8876 |
-1.3091 |
-0.9080 |
|
-0.9080 |
0.8876 |
-1.3091 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5344 |
1.5344 |
1.0994 |
1.0994 |
2.1884 |
2.1884 |
2.1798 |
2.1798 |
2.1798 |
2.1798 |
| C2 |
1.5344 |
| 2.5497 |
2.1645 |
2.1645 |
1.0973 |
3.5075 |
1.0984 |
1.0984 |
2.8075 |
2.8075 |
| C3 |
1.5344 |
2.5497 |
| 2.1645 |
2.1645 |
3.5075 |
1.0973 |
2.8075 |
2.8075 |
1.0984 |
1.0984 |
| H4 |
1.0994 |
2.1645 |
2.1645 |
| 1.7631 |
2.5096 |
2.5096 |
2.5231 |
3.0815 |
3.0815 |
2.5231 |
| H5 |
1.0994 |
2.1645 |
2.1645 |
1.7631 |
| 2.5096 |
2.5096 |
3.0815 |
2.5231 |
2.5231 |
3.0815 |
| H6 |
2.1884 |
1.0973 |
3.5075 |
2.5096 |
2.5096 |
| 4.3529 |
1.7767 |
1.7767 |
3.8149 |
3.8149 |
| H7 |
2.1884 |
3.5075 |
1.0973 |
2.5096 |
2.5096 |
4.3529 |
| 3.8149 |
3.8149 |
1.7767 |
1.7767 |
| H8 |
2.1798 |
1.0984 |
2.8075 |
2.5231 |
3.0815 |
1.7767 |
3.8149 |
| 1.7753 |
3.1633 |
2.6181 |
| H9 |
2.1798 |
1.0984 |
2.8075 |
3.0815 |
2.5231 |
1.7767 |
3.8149 |
1.7753 |
| 2.6181 |
3.1633 |
| H10 |
2.1798 |
2.8075 |
1.0984 |
3.0815 |
2.5231 |
3.8149 |
1.7767 |
3.1633 |
2.6181 |
| 1.7753 |
| H11 |
2.1798 |
2.8075 |
1.0984 |
2.5231 |
3.0815 |
3.8149 |
1.7767 |
2.6181 |
3.1633 |
1.7753 |
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Maximum atom distance is 4.3529Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.367 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.434 |
|
C1 |
C2 |
H8 |
110.684 |
|
C1 |
C2 |
H9 |
110.684 |
|
C1 |
C3 |
H7 |
111.434 |
|
C1 |
C3 |
H10 |
110.684 |
|
C1 |
C3 |
H11 |
110.684 |
|
C2 |
C1 |
H4 |
109.423 |
|
C2 |
C1 |
H5 |
109.423 |
|
C3 |
C1 |
H4 |
109.423 |
|
C3 |
C1 |
H5 |
109.423 |
|
H4 |
C1 |
H5 |
106.616 |
|
H6 |
C2 |
H8 |
108.038 |
|
H6 |
C2 |
H9 |
108.038 |
|
H7 |
C3 |
H10 |
108.038 |
|
H7 |
C3 |
H11 |
108.038 |
|
H8 |
C2 |
H9 |
107.829 |
|
H10 |
C3 |
H11 |
107.829 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.