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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
B3LYPultrafine/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 |
0.5844 |
|
0.0000 |
0.5844 |
0.0000 |
| C2 |
0.0000 |
1.2741 |
-0.2590 |
|
1.2741 |
-0.2590 |
0.0000 |
| C3 |
0.0000 |
-1.2741 |
-0.2590 |
|
-1.2741 |
-0.2590 |
0.0000 |
| H4 |
0.8734 |
0.0000 |
1.2420 |
|
0.0000 |
1.2420 |
0.8734 |
| H5 |
-0.8734 |
0.0000 |
1.2420 |
|
0.0000 |
1.2420 |
-0.8734 |
| H6 |
0.0000 |
2.1686 |
0.3657 |
|
2.1686 |
0.3657 |
0.0000 |
| H7 |
0.0000 |
-2.1686 |
0.3657 |
|
-2.1686 |
0.3657 |
0.0000 |
| H8 |
0.8807 |
1.3191 |
-0.9034 |
|
1.3191 |
-0.9034 |
0.8807 |
| H9 |
-0.8807 |
1.3191 |
-0.9034 |
|
1.3191 |
-0.9034 |
-0.8807 |
| H10 |
-0.8807 |
-1.3191 |
-0.9034 |
|
-1.3191 |
-0.9034 |
-0.8807 |
| H11 |
0.8807 |
-1.3191 |
-0.9034 |
|
-1.3191 |
-0.9034 |
0.8807 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5280 |
1.5280 |
1.0933 |
1.0933 |
2.1797 |
2.1797 |
2.1747 |
2.1747 |
2.1747 |
2.1747 |
| C2 |
1.5280 |
| 2.5483 |
2.1540 |
2.1540 |
1.0911 |
3.4990 |
1.0922 |
1.0922 |
2.8135 |
2.8135 |
| C3 |
1.5280 |
2.5483 |
| 2.1540 |
2.1540 |
3.4990 |
1.0911 |
2.8135 |
2.8135 |
1.0922 |
1.0922 |
| H4 |
1.0933 |
2.1540 |
2.1540 |
| 1.7469 |
2.4968 |
2.4968 |
2.5186 |
3.0692 |
3.0692 |
2.5186 |
| H5 |
1.0933 |
2.1540 |
2.1540 |
1.7469 |
| 2.4968 |
2.4968 |
3.0692 |
2.5186 |
2.5186 |
3.0692 |
| H6 |
2.1797 |
1.0911 |
3.4990 |
2.4968 |
2.4968 |
| 4.3373 |
1.7629 |
1.7629 |
3.8146 |
3.8146 |
| H7 |
2.1797 |
3.4990 |
1.0911 |
2.4968 |
2.4968 |
4.3373 |
| 3.8146 |
3.8146 |
1.7629 |
1.7629 |
| H8 |
2.1747 |
1.0922 |
2.8135 |
2.5186 |
3.0692 |
1.7629 |
3.8146 |
| 1.7614 |
3.1722 |
2.6383 |
| H9 |
2.1747 |
1.0922 |
2.8135 |
3.0692 |
2.5186 |
1.7629 |
3.8146 |
1.7614 |
| 2.6383 |
3.1722 |
| H10 |
2.1747 |
2.8135 |
1.0922 |
3.0692 |
2.5186 |
3.8146 |
1.7629 |
3.1722 |
2.6383 |
| 1.7614 |
| H11 |
2.1747 |
2.8135 |
1.0922 |
2.5186 |
3.0692 |
3.8146 |
1.7629 |
2.6383 |
3.1722 |
1.7614 |
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Maximum atom distance is 4.3373Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.992 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.567 |
|
C1 |
C2 |
H8 |
111.103 |
|
C1 |
C2 |
H9 |
111.103 |
|
C1 |
C3 |
H7 |
111.567 |
|
C1 |
C3 |
H10 |
111.103 |
|
C1 |
C3 |
H11 |
111.103 |
|
C2 |
C1 |
H4 |
109.391 |
|
C2 |
C1 |
H5 |
109.391 |
|
C3 |
C1 |
H4 |
109.391 |
|
C3 |
C1 |
H5 |
109.391 |
|
H4 |
C1 |
H5 |
106.047 |
|
H6 |
C2 |
H8 |
107.700 |
|
H6 |
C2 |
H9 |
107.700 |
|
H7 |
C3 |
H10 |
107.700 |
|
H7 |
C3 |
H11 |
107.700 |
|
H8 |
C2 |
H9 |
107.480 |
|
H10 |
C3 |
H11 |
107.480 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.