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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
HF/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5822 |
|
0.0000 |
0.5822 |
0.0000 |
| C2 |
0.0000 |
1.2739 |
-0.2588 |
|
1.2739 |
-0.2588 |
0.0000 |
| C3 |
0.0000 |
-1.2739 |
-0.2588 |
|
-1.2739 |
-0.2588 |
0.0000 |
| H4 |
0.8750 |
0.0000 |
1.2401 |
|
0.0000 |
1.2401 |
0.8750 |
| H5 |
-0.8750 |
0.0000 |
1.2401 |
|
0.0000 |
1.2401 |
-0.8750 |
| H6 |
0.0000 |
2.1662 |
0.3717 |
|
2.1662 |
0.3717 |
0.0000 |
| H7 |
0.0000 |
-2.1662 |
0.3717 |
|
-2.1662 |
0.3717 |
0.0000 |
| H8 |
0.8826 |
1.3212 |
-0.9030 |
|
1.3212 |
-0.9030 |
0.8826 |
| H9 |
-0.8826 |
1.3212 |
-0.9030 |
|
1.3212 |
-0.9030 |
-0.8826 |
| H10 |
-0.8826 |
-1.3212 |
-0.9030 |
|
-1.3212 |
-0.9030 |
-0.8826 |
| H11 |
0.8826 |
-1.3212 |
-0.9030 |
|
-1.3212 |
-0.9030 |
0.8826 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5264 |
1.5264 |
1.0947 |
1.0947 |
2.1764 |
2.1764 |
2.1750 |
2.1750 |
2.1750 |
2.1750 |
| C2 |
1.5264 |
| 2.5478 |
2.1529 |
2.1529 |
1.0926 |
3.4974 |
1.0938 |
1.0938 |
2.8158 |
2.8158 |
| C3 |
1.5264 |
2.5478 |
| 2.1529 |
2.1529 |
3.4974 |
1.0926 |
2.8158 |
2.8158 |
1.0938 |
1.0938 |
| H4 |
1.0947 |
2.1529 |
2.1529 |
| 1.7501 |
2.4924 |
2.4924 |
2.5176 |
3.0705 |
3.0705 |
2.5176 |
| H5 |
1.0947 |
2.1529 |
2.1529 |
1.7501 |
| 2.4924 |
2.4924 |
3.0705 |
2.5176 |
2.5176 |
3.0705 |
| H6 |
2.1764 |
1.0926 |
3.4974 |
2.4924 |
2.4924 |
| 4.3325 |
1.7658 |
1.7658 |
3.8166 |
3.8166 |
| H7 |
2.1764 |
3.4974 |
1.0926 |
2.4924 |
2.4924 |
4.3325 |
| 3.8166 |
3.8166 |
1.7658 |
1.7658 |
| H8 |
2.1750 |
1.0938 |
2.8158 |
2.5176 |
3.0705 |
1.7658 |
3.8166 |
| 1.7653 |
3.1778 |
2.6425 |
| H9 |
2.1750 |
1.0938 |
2.8158 |
3.0705 |
2.5176 |
1.7658 |
3.8166 |
1.7653 |
| 2.6425 |
3.1778 |
| H10 |
2.1750 |
2.8158 |
1.0938 |
3.0705 |
2.5176 |
3.8166 |
1.7658 |
3.1778 |
2.6425 |
| 1.7653 |
| H11 |
2.1750 |
2.8158 |
1.0938 |
2.5176 |
3.0705 |
3.8166 |
1.7658 |
2.6425 |
3.1778 |
1.7653 |
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Maximum atom distance is 4.3325Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
113.137 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.325 |
|
C1 |
C2 |
H8 |
111.139 |
|
C1 |
C2 |
H9 |
111.139 |
|
C1 |
C3 |
H7 |
111.325 |
|
C1 |
C3 |
H10 |
111.139 |
|
C1 |
C3 |
H11 |
111.139 |
|
C2 |
C1 |
H4 |
109.334 |
|
C2 |
C1 |
H5 |
109.334 |
|
C3 |
C1 |
H4 |
109.334 |
|
C3 |
C1 |
H5 |
109.334 |
|
H4 |
C1 |
H5 |
106.130 |
|
H6 |
C2 |
H8 |
107.730 |
|
H6 |
C2 |
H9 |
107.730 |
|
H7 |
C3 |
H10 |
107.730 |
|
H7 |
C3 |
H11 |
107.730 |
|
H8 |
C2 |
H9 |
107.602 |
|
H10 |
C3 |
H11 |
107.602 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.