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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/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5834 |
|
0.5834 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2712 |
-0.2590 |
|
-0.2590 |
0.0000 |
1.2712 |
| C3 |
0.0000 |
-1.2712 |
-0.2590 |
|
-0.2590 |
0.0000 |
-1.2712 |
| H4 |
0.8686 |
0.0000 |
1.2348 |
|
1.2348 |
0.8686 |
0.0000 |
| H5 |
-0.8686 |
0.0000 |
1.2348 |
|
1.2348 |
-0.8686 |
0.0000 |
| H6 |
0.0000 |
2.1578 |
0.3647 |
|
0.3647 |
0.0000 |
2.1578 |
| H7 |
0.0000 |
-2.1578 |
0.3647 |
|
0.3647 |
0.0000 |
-2.1578 |
| H8 |
0.8757 |
1.3157 |
-0.8980 |
|
-0.8980 |
0.8757 |
1.3157 |
| H9 |
-0.8757 |
1.3157 |
-0.8980 |
|
-0.8980 |
-0.8757 |
1.3157 |
| H10 |
-0.8757 |
-1.3157 |
-0.8980 |
|
-0.8980 |
-0.8757 |
-1.3157 |
| H11 |
0.8757 |
-1.3157 |
-0.8980 |
|
-0.8980 |
0.8757 |
-1.3157 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5250 |
1.5250 |
1.0857 |
1.0857 |
2.1689 |
2.1689 |
2.1662 |
2.1662 |
2.1662 |
2.1662 |
| C2 |
1.5250 |
| 2.5424 |
2.1452 |
2.1452 |
1.0840 |
3.4852 |
1.0850 |
1.0850 |
2.8049 |
2.8049 |
| C3 |
1.5250 |
2.5424 |
| 2.1452 |
2.1452 |
3.4852 |
1.0840 |
2.8049 |
2.8049 |
1.0850 |
1.0850 |
| H4 |
1.0857 |
2.1452 |
2.1452 |
| 1.7373 |
2.4835 |
2.4835 |
2.5059 |
3.0533 |
3.0533 |
2.5059 |
| H5 |
1.0857 |
2.1452 |
2.1452 |
1.7373 |
| 2.4835 |
2.4835 |
3.0533 |
2.5059 |
2.5059 |
3.0533 |
| H6 |
2.1689 |
1.0840 |
3.4852 |
2.4835 |
2.4835 |
| 4.3156 |
1.7522 |
1.7522 |
3.7982 |
3.7982 |
| H7 |
2.1689 |
3.4852 |
1.0840 |
2.4835 |
2.4835 |
4.3156 |
| 3.7982 |
3.7982 |
1.7522 |
1.7522 |
| H8 |
2.1662 |
1.0850 |
2.8049 |
2.5059 |
3.0533 |
1.7522 |
3.7982 |
| 1.7515 |
3.1610 |
2.6314 |
| H9 |
2.1662 |
1.0850 |
2.8049 |
3.0533 |
2.5059 |
1.7522 |
3.7982 |
1.7515 |
| 2.6314 |
3.1610 |
| H10 |
2.1662 |
2.8049 |
1.0850 |
3.0533 |
2.5059 |
3.7982 |
1.7522 |
3.1610 |
2.6314 |
| 1.7515 |
| H11 |
2.1662 |
2.8049 |
1.0850 |
2.5059 |
3.0533 |
3.7982 |
1.7522 |
2.6314 |
3.1610 |
1.7515 |
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Maximum atom distance is 4.3156Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.938 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.347 |
|
C1 |
C2 |
H8 |
111.072 |
|
C1 |
C2 |
H9 |
111.072 |
|
C1 |
C3 |
H7 |
111.347 |
|
C1 |
C3 |
H10 |
111.072 |
|
C1 |
C3 |
H11 |
111.072 |
|
C2 |
C1 |
H4 |
109.353 |
|
C2 |
C1 |
H5 |
109.353 |
|
C3 |
C1 |
H4 |
109.353 |
|
C3 |
C1 |
H5 |
109.353 |
|
H4 |
C1 |
H5 |
106.271 |
|
H6 |
C2 |
H8 |
107.775 |
|
H6 |
C2 |
H9 |
107.775 |
|
H7 |
C3 |
H10 |
107.775 |
|
H7 |
C3 |
H11 |
107.775 |
|
H8 |
C2 |
H9 |
107.632 |
|
H10 |
C3 |
H11 |
107.632 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.