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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
B97D3/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5875 |
|
0.0000 |
0.5875 |
0.0000 |
| C2 |
0.0000 |
1.2746 |
-0.2600 |
|
1.2746 |
-0.2600 |
0.0000 |
| C3 |
0.0000 |
-1.2746 |
-0.2600 |
|
-1.2746 |
-0.2600 |
0.0000 |
| H4 |
0.8773 |
0.0000 |
1.2472 |
|
0.0000 |
1.2472 |
0.8773 |
| H5 |
-0.8773 |
0.0000 |
1.2472 |
|
0.0000 |
1.2472 |
-0.8773 |
| H6 |
0.0000 |
2.1746 |
0.3642 |
|
2.1746 |
0.3642 |
0.0000 |
| H7 |
0.0000 |
-2.1746 |
0.3642 |
|
-2.1746 |
0.3642 |
0.0000 |
| H8 |
0.8841 |
1.3156 |
-0.9071 |
|
1.3156 |
-0.9071 |
0.8841 |
| H9 |
-0.8841 |
1.3156 |
-0.9071 |
|
1.3156 |
-0.9071 |
-0.8841 |
| H10 |
-0.8841 |
-1.3156 |
-0.9071 |
|
-1.3156 |
-0.9071 |
-0.8841 |
| H11 |
0.8841 |
-1.3156 |
-0.9071 |
|
-1.3156 |
-0.9071 |
0.8841 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5307 |
1.5307 |
1.0976 |
1.0976 |
2.1860 |
2.1860 |
2.1786 |
2.1786 |
2.1786 |
2.1786 |
| C2 |
1.5307 |
| 2.5493 |
2.1601 |
2.1601 |
1.0952 |
3.5053 |
1.0964 |
1.0964 |
2.8124 |
2.8124 |
| C3 |
1.5307 |
2.5493 |
| 2.1601 |
2.1601 |
3.5053 |
1.0952 |
2.8124 |
2.8124 |
1.0964 |
1.0964 |
| H4 |
1.0976 |
2.1601 |
2.1601 |
| 1.7546 |
2.5056 |
2.5056 |
2.5243 |
3.0780 |
3.0780 |
2.5243 |
| H5 |
1.0976 |
2.1601 |
2.1601 |
1.7546 |
| 2.5056 |
2.5056 |
3.0780 |
2.5243 |
2.5243 |
3.0780 |
| H6 |
2.1860 |
1.0952 |
3.5053 |
2.5056 |
2.5056 |
| 4.3492 |
1.7708 |
1.7708 |
3.8183 |
3.8183 |
| H7 |
2.1860 |
3.5053 |
1.0952 |
2.5056 |
2.5056 |
4.3492 |
| 3.8183 |
3.8183 |
1.7708 |
1.7708 |
| H8 |
2.1786 |
1.0964 |
2.8124 |
2.5243 |
3.0780 |
1.7708 |
3.8183 |
| 1.7681 |
3.1700 |
2.6311 |
| H9 |
2.1786 |
1.0964 |
2.8124 |
3.0780 |
2.5243 |
1.7708 |
3.8183 |
1.7681 |
| 2.6311 |
3.1700 |
| H10 |
2.1786 |
2.8124 |
1.0964 |
3.0780 |
2.5243 |
3.8183 |
1.7708 |
3.1700 |
2.6311 |
| 1.7681 |
| H11 |
2.1786 |
2.8124 |
1.0964 |
2.5243 |
3.0780 |
3.8183 |
1.7708 |
2.6311 |
3.1700 |
1.7681 |
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Maximum atom distance is 4.3492Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.760 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.636 |
|
C1 |
C2 |
H8 |
110.972 |
|
C1 |
C2 |
H9 |
110.972 |
|
C1 |
C3 |
H7 |
111.636 |
|
C1 |
C3 |
H10 |
110.972 |
|
C1 |
C3 |
H11 |
110.972 |
|
C2 |
C1 |
H4 |
109.437 |
|
C2 |
C1 |
H5 |
109.437 |
|
C3 |
C1 |
H4 |
109.437 |
|
C3 |
C1 |
H5 |
109.437 |
|
H4 |
C1 |
H5 |
106.116 |
|
H6 |
C2 |
H8 |
107.802 |
|
H6 |
C2 |
H9 |
107.802 |
|
H7 |
C3 |
H10 |
107.802 |
|
H7 |
C3 |
H11 |
107.802 |
|
H8 |
C2 |
H9 |
107.479 |
|
H10 |
C3 |
H11 |
107.479 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.