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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
MP2/CEP-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 |
0.6011 |
|
0.6011 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2803 |
-0.2653 |
|
-0.2653 |
0.0000 |
1.2803 |
| C3 |
0.0000 |
-1.2803 |
-0.2653 |
|
-0.2653 |
0.0000 |
-1.2803 |
| H4 |
0.8886 |
0.0000 |
1.2597 |
|
1.2597 |
0.8886 |
0.0000 |
| H5 |
-0.8886 |
0.0000 |
1.2597 |
|
1.2597 |
-0.8886 |
0.0000 |
| H6 |
0.0000 |
2.1909 |
0.3611 |
|
0.3611 |
0.0000 |
2.1909 |
| H7 |
0.0000 |
-2.1909 |
0.3611 |
|
0.3611 |
0.0000 |
-2.1909 |
| H8 |
0.8935 |
1.3114 |
-0.9161 |
|
-0.9161 |
0.8935 |
1.3114 |
| H9 |
-0.8935 |
1.3114 |
-0.9161 |
|
-0.9161 |
-0.8935 |
1.3114 |
| H10 |
-0.8935 |
-1.3114 |
-0.9161 |
|
-0.9161 |
-0.8935 |
-1.3114 |
| H11 |
0.8935 |
-1.3114 |
-0.9161 |
|
-0.9161 |
0.8935 |
-1.3114 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5459 |
1.5459 |
1.1060 |
1.1060 |
2.2040 |
2.2040 |
2.1955 |
2.1955 |
2.1955 |
2.1955 |
| C2 |
1.5459 |
| 2.5605 |
2.1804 |
2.1804 |
1.1053 |
3.5272 |
1.1059 |
1.1059 |
2.8176 |
2.8176 |
| C3 |
1.5459 |
2.5605 |
| 2.1804 |
2.1804 |
3.5272 |
1.1053 |
2.8176 |
2.8176 |
1.1059 |
1.1059 |
| H4 |
1.1060 |
2.1804 |
2.1804 |
| 1.7771 |
2.5292 |
2.5292 |
2.5404 |
3.1032 |
3.1032 |
2.5404 |
| H5 |
1.1060 |
2.1804 |
2.1804 |
1.7771 |
| 2.5292 |
2.5292 |
3.1032 |
2.5404 |
2.5404 |
3.1032 |
| H6 |
2.2040 |
1.1053 |
3.5272 |
2.5292 |
2.5292 |
| 4.3818 |
1.7898 |
1.7898 |
3.8335 |
3.8335 |
| H7 |
2.2040 |
3.5272 |
1.1053 |
2.5292 |
2.5292 |
4.3818 |
| 3.8335 |
3.8335 |
1.7898 |
1.7898 |
| H8 |
2.1955 |
1.1059 |
2.8176 |
2.5404 |
3.1032 |
1.7898 |
3.8335 |
| 1.7871 |
3.1737 |
2.6228 |
| H9 |
2.1955 |
1.1059 |
2.8176 |
3.1032 |
2.5404 |
1.7898 |
3.8335 |
1.7871 |
| 2.6228 |
3.1737 |
| H10 |
2.1955 |
2.8176 |
1.1059 |
3.1032 |
2.5404 |
3.8335 |
1.7898 |
3.1737 |
2.6228 |
| 1.7871 |
| H11 |
2.1955 |
2.8176 |
1.1059 |
2.5404 |
3.1032 |
3.8335 |
1.7898 |
2.6228 |
3.1737 |
1.7871 |
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Maximum atom distance is 4.3818Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
111.820 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.383 |
|
C1 |
C2 |
H8 |
110.680 |
|
C1 |
C2 |
H9 |
110.680 |
|
C1 |
C3 |
H7 |
111.383 |
|
C1 |
C3 |
H10 |
110.680 |
|
C1 |
C3 |
H11 |
110.680 |
|
C2 |
C1 |
H4 |
109.495 |
|
C2 |
C1 |
H5 |
109.495 |
|
C3 |
C1 |
H4 |
109.495 |
|
C3 |
C1 |
H5 |
109.495 |
|
H4 |
C1 |
H5 |
106.915 |
|
H6 |
C2 |
H8 |
108.082 |
|
H6 |
C2 |
H9 |
108.082 |
|
H7 |
C3 |
H10 |
108.082 |
|
H7 |
C3 |
H11 |
108.082 |
|
H8 |
C2 |
H9 |
107.803 |
|
H10 |
C3 |
H11 |
107.803 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.