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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
B2PLYP=FULL/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5867 |
|
0.0000 |
0.5867 |
0.0000 |
| C2 |
0.0000 |
1.2724 |
-0.2597 |
|
1.2724 |
-0.2597 |
0.0000 |
| C3 |
0.0000 |
-1.2724 |
-0.2597 |
|
-1.2724 |
-0.2597 |
0.0000 |
| H4 |
0.8747 |
0.0000 |
1.2447 |
|
0.0000 |
1.2447 |
0.8747 |
| H5 |
-0.8747 |
0.0000 |
1.2447 |
|
0.0000 |
1.2447 |
-0.8747 |
| H6 |
0.0000 |
2.1699 |
0.3626 |
|
2.1699 |
0.3626 |
0.0000 |
| H7 |
0.0000 |
-2.1699 |
0.3626 |
|
-2.1699 |
0.3626 |
0.0000 |
| H8 |
0.8815 |
1.3161 |
-0.9047 |
|
1.3161 |
-0.9047 |
0.8815 |
| H9 |
-0.8815 |
1.3161 |
-0.9047 |
|
1.3161 |
-0.9047 |
-0.8815 |
| H10 |
-0.8815 |
-1.3161 |
-0.9047 |
|
-1.3161 |
-0.9047 |
-0.8815 |
| H11 |
0.8815 |
-1.3161 |
-0.9047 |
|
-1.3161 |
-0.9047 |
0.8815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5282 |
1.5282 |
1.0946 |
1.0946 |
2.1814 |
2.1814 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
| C2 |
1.5282 |
| 2.5447 |
2.1557 |
2.1557 |
1.0921 |
3.4980 |
1.0931 |
1.0931 |
2.8095 |
2.8095 |
| C3 |
1.5282 |
2.5447 |
| 2.1557 |
2.1557 |
3.4980 |
1.0921 |
2.8095 |
2.8095 |
1.0931 |
1.0931 |
| H4 |
1.0946 |
2.1557 |
2.1557 |
| 1.7495 |
2.5003 |
2.5003 |
2.5203 |
3.0718 |
3.0718 |
2.5203 |
| H5 |
1.0946 |
2.1557 |
2.1557 |
1.7495 |
| 2.5003 |
2.5003 |
3.0718 |
2.5203 |
2.5203 |
3.0718 |
| H6 |
2.1814 |
1.0921 |
3.4980 |
2.5003 |
2.5003 |
| 4.3397 |
1.7641 |
1.7641 |
3.8125 |
3.8125 |
| H7 |
2.1814 |
3.4980 |
1.0921 |
2.5003 |
2.5003 |
4.3397 |
| 3.8125 |
3.8125 |
1.7641 |
1.7641 |
| H8 |
2.1757 |
1.0931 |
2.8095 |
2.5203 |
3.0718 |
1.7641 |
3.8125 |
| 1.7629 |
3.1680 |
2.6322 |
| H9 |
2.1757 |
1.0931 |
2.8095 |
3.0718 |
2.5203 |
1.7641 |
3.8125 |
1.7629 |
| 2.6322 |
3.1680 |
| H10 |
2.1757 |
2.8095 |
1.0931 |
3.0718 |
2.5203 |
3.8125 |
1.7641 |
3.1680 |
2.6322 |
| 1.7629 |
| H11 |
2.1757 |
2.8095 |
1.0931 |
2.5203 |
3.0718 |
3.8125 |
1.7641 |
2.6322 |
3.1680 |
1.7629 |
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Maximum atom distance is 4.3397Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.733 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.631 |
|
C1 |
C2 |
H8 |
111.110 |
|
C1 |
C2 |
H9 |
111.110 |
|
C1 |
C3 |
H7 |
111.631 |
|
C1 |
C3 |
H10 |
111.110 |
|
C1 |
C3 |
H11 |
111.110 |
|
C2 |
C1 |
H4 |
109.447 |
|
C2 |
C1 |
H5 |
109.447 |
|
C3 |
C1 |
H4 |
109.447 |
|
C3 |
C1 |
H5 |
109.447 |
|
H4 |
C1 |
H5 |
106.102 |
|
H6 |
C2 |
H8 |
107.656 |
|
H6 |
C2 |
H9 |
107.656 |
|
H7 |
C3 |
H10 |
107.656 |
|
H7 |
C3 |
H11 |
107.656 |
|
H8 |
C2 |
H9 |
107.485 |
|
H10 |
C3 |
H11 |
107.485 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.