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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5854 |
|
0.0000 |
0.5854 |
0.0000 |
| C2 |
0.0000 |
1.2693 |
-0.2589 |
|
1.2693 |
-0.2589 |
0.0000 |
| C3 |
0.0000 |
-1.2693 |
-0.2589 |
|
-1.2693 |
-0.2589 |
0.0000 |
| H4 |
0.8767 |
0.0000 |
1.2457 |
|
0.0000 |
1.2457 |
0.8767 |
| H5 |
-0.8767 |
0.0000 |
1.2457 |
|
0.0000 |
1.2457 |
-0.8767 |
| H6 |
0.0000 |
2.1700 |
0.3638 |
|
2.1700 |
0.3638 |
0.0000 |
| H7 |
0.0000 |
-2.1700 |
0.3638 |
|
-2.1700 |
0.3638 |
0.0000 |
| H8 |
0.8836 |
1.3120 |
-0.9062 |
|
1.3120 |
-0.9062 |
0.8836 |
| H9 |
-0.8836 |
1.3120 |
-0.9062 |
|
1.3120 |
-0.9062 |
-0.8836 |
| H10 |
-0.8836 |
-1.3120 |
-0.9062 |
|
-1.3120 |
-0.9062 |
-0.8836 |
| H11 |
0.8836 |
-1.3120 |
-0.9062 |
|
-1.3120 |
-0.9062 |
0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5244 |
1.5244 |
1.0976 |
1.0976 |
2.1812 |
2.1812 |
2.1741 |
2.1741 |
2.1741 |
2.1741 |
| C2 |
1.5244 |
| 2.5386 |
2.1549 |
2.1549 |
1.0949 |
3.4952 |
1.0962 |
1.0962 |
2.8041 |
2.8041 |
| C3 |
1.5244 |
2.5386 |
| 2.1549 |
2.1549 |
3.4952 |
1.0949 |
2.8041 |
2.8041 |
1.0962 |
1.0962 |
| H4 |
1.0976 |
2.1549 |
2.1549 |
| 1.7535 |
2.5010 |
2.5010 |
2.5203 |
3.0742 |
3.0742 |
2.5203 |
| H5 |
1.0976 |
2.1549 |
2.1549 |
1.7535 |
| 2.5010 |
2.5010 |
3.0742 |
2.5203 |
2.5203 |
3.0742 |
| H6 |
2.1812 |
1.0949 |
3.4952 |
2.5010 |
2.5010 |
| 4.3399 |
1.7691 |
1.7691 |
3.8102 |
3.8102 |
| H7 |
2.1812 |
3.4952 |
1.0949 |
2.5010 |
2.5010 |
4.3399 |
| 3.8102 |
3.8102 |
1.7691 |
1.7691 |
| H8 |
2.1741 |
1.0962 |
2.8041 |
2.5203 |
3.0742 |
1.7691 |
3.8102 |
| 1.7671 |
3.1636 |
2.6241 |
| H9 |
2.1741 |
1.0962 |
2.8041 |
3.0742 |
2.5203 |
1.7691 |
3.8102 |
1.7671 |
| 2.6241 |
3.1636 |
| H10 |
2.1741 |
2.8041 |
1.0962 |
3.0742 |
2.5203 |
3.8102 |
1.7691 |
3.1636 |
2.6241 |
| 1.7671 |
| H11 |
2.1741 |
2.8041 |
1.0962 |
2.5203 |
3.0742 |
3.8102 |
1.7691 |
2.6241 |
3.1636 |
1.7671 |
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Maximum atom distance is 4.3399Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.744 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.714 |
|
C1 |
C2 |
H8 |
111.070 |
|
C1 |
C2 |
H9 |
111.070 |
|
C1 |
C3 |
H7 |
111.714 |
|
C1 |
C3 |
H10 |
111.070 |
|
C1 |
C3 |
H11 |
111.070 |
|
C2 |
C1 |
H4 |
109.461 |
|
C2 |
C1 |
H5 |
109.461 |
|
C3 |
C1 |
H4 |
109.461 |
|
C3 |
C1 |
H5 |
109.461 |
|
H4 |
C1 |
H5 |
106.033 |
|
H6 |
C2 |
H8 |
107.684 |
|
H6 |
C2 |
H9 |
107.684 |
|
H7 |
C3 |
H10 |
107.684 |
|
H7 |
C3 |
H11 |
107.684 |
|
H8 |
C2 |
H9 |
107.424 |
|
H10 |
C3 |
H11 |
107.424 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.