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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
B3PW91/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5847 |
|
0.5847 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2727 |
-0.2590 |
|
-0.2590 |
0.0000 |
1.2727 |
| C3 |
0.0000 |
-1.2727 |
-0.2590 |
|
-0.2590 |
0.0000 |
-1.2727 |
| H4 |
0.8763 |
0.0000 |
1.2456 |
|
1.2456 |
0.8763 |
0.0000 |
| H5 |
-0.8763 |
0.0000 |
1.2456 |
|
1.2456 |
-0.8763 |
0.0000 |
| H6 |
0.0000 |
2.1714 |
0.3664 |
|
0.3664 |
0.0000 |
2.1714 |
| H7 |
0.0000 |
-2.1714 |
0.3664 |
|
0.3664 |
0.0000 |
-2.1714 |
| H8 |
0.8833 |
1.3178 |
-0.9061 |
|
-0.9061 |
0.8833 |
1.3178 |
| H9 |
-0.8833 |
1.3178 |
-0.9061 |
|
-0.9061 |
-0.8833 |
1.3178 |
| H10 |
-0.8833 |
-1.3178 |
-0.9061 |
|
-0.9061 |
-0.8833 |
-1.3178 |
| H11 |
0.8833 |
-1.3178 |
-0.9061 |
|
-0.9061 |
0.8833 |
-1.3178 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5270 |
1.5270 |
1.0976 |
1.0976 |
2.1824 |
2.1824 |
2.1770 |
2.1770 |
2.1770 |
2.1770 |
| C2 |
1.5270 |
| 2.5455 |
2.1567 |
2.1567 |
1.0948 |
3.5005 |
1.0959 |
1.0959 |
2.8125 |
2.8125 |
| C3 |
1.5270 |
2.5455 |
| 2.1567 |
2.1567 |
3.5005 |
1.0948 |
2.8125 |
2.8125 |
1.0959 |
1.0959 |
| H4 |
1.0976 |
2.1567 |
2.1567 |
| 1.7525 |
2.5012 |
2.5012 |
2.5232 |
3.0761 |
3.0761 |
2.5232 |
| H5 |
1.0976 |
2.1567 |
2.1567 |
1.7525 |
| 2.5012 |
2.5012 |
3.0761 |
2.5232 |
2.5232 |
3.0761 |
| H6 |
2.1824 |
1.0948 |
3.5005 |
2.5012 |
2.5012 |
| 4.3429 |
1.7686 |
1.7686 |
3.8176 |
3.8176 |
| H7 |
2.1824 |
3.5005 |
1.0948 |
2.5012 |
2.5012 |
4.3429 |
| 3.8176 |
3.8176 |
1.7686 |
1.7686 |
| H8 |
2.1770 |
1.0959 |
2.8125 |
2.5232 |
3.0761 |
1.7686 |
3.8176 |
| 1.7667 |
3.1730 |
2.6356 |
| H9 |
2.1770 |
1.0959 |
2.8125 |
3.0761 |
2.5232 |
1.7686 |
3.8176 |
1.7667 |
| 2.6356 |
3.1730 |
| H10 |
2.1770 |
2.8125 |
1.0959 |
3.0761 |
2.5232 |
3.8176 |
1.7686 |
3.1730 |
2.6356 |
| 1.7667 |
| H11 |
2.1770 |
2.8125 |
1.0959 |
2.5232 |
3.0761 |
3.8176 |
1.7686 |
2.6356 |
3.1730 |
1.7667 |
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Maximum atom distance is 4.3429Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.923 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.630 |
|
C1 |
C2 |
H8 |
111.132 |
|
C1 |
C2 |
H9 |
111.132 |
|
C1 |
C3 |
H7 |
111.630 |
|
C1 |
C3 |
H10 |
111.132 |
|
C1 |
C3 |
H11 |
111.132 |
|
C2 |
C1 |
H4 |
109.433 |
|
C2 |
C1 |
H5 |
109.433 |
|
C3 |
C1 |
H4 |
109.433 |
|
C3 |
C1 |
H5 |
109.433 |
|
H4 |
C1 |
H5 |
105.948 |
|
H6 |
C2 |
H8 |
107.667 |
|
H6 |
C2 |
H9 |
107.667 |
|
H7 |
C3 |
H10 |
107.667 |
|
H7 |
C3 |
H11 |
107.667 |
|
H8 |
C2 |
H9 |
107.418 |
|
H10 |
C3 |
H11 |
107.418 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.