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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
PBEPBE/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 |
0.5860 |
|
0.0000 |
0.5860 |
0.0000 |
| C2 |
0.0000 |
1.2771 |
-0.2591 |
|
1.2771 |
-0.2591 |
0.0000 |
| C3 |
0.0000 |
-1.2771 |
-0.2591 |
|
-1.2771 |
-0.2591 |
0.0000 |
| H4 |
0.8869 |
0.0000 |
1.2576 |
|
0.0000 |
1.2576 |
0.8869 |
| H5 |
-0.8869 |
0.0000 |
1.2576 |
|
0.0000 |
1.2576 |
-0.8869 |
| H6 |
0.0000 |
2.1892 |
0.3719 |
|
2.1892 |
0.3719 |
0.0000 |
| H7 |
0.0000 |
-2.1892 |
0.3719 |
|
-2.1892 |
0.3719 |
0.0000 |
| H8 |
0.8941 |
1.3245 |
-0.9165 |
|
1.3245 |
-0.9165 |
0.8941 |
| H9 |
-0.8941 |
1.3245 |
-0.9165 |
|
1.3245 |
-0.9165 |
-0.8941 |
| H10 |
-0.8941 |
-1.3245 |
-0.9165 |
|
-1.3245 |
-0.9165 |
-0.8941 |
| H11 |
0.8941 |
-1.3245 |
-0.9165 |
|
-1.3245 |
-0.9165 |
0.8941 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5314 |
1.5314 |
1.1125 |
1.1125 |
2.1996 |
2.1996 |
2.1935 |
2.1935 |
2.1935 |
2.1935 |
| C2 |
1.5314 |
| 2.5541 |
2.1721 |
2.1721 |
1.1091 |
3.5232 |
1.1107 |
1.1107 |
2.8284 |
2.8284 |
| C3 |
1.5314 |
2.5541 |
| 2.1721 |
2.1721 |
3.5232 |
1.1091 |
2.8284 |
2.8284 |
1.1107 |
1.1107 |
| H4 |
1.1125 |
2.1721 |
2.1721 |
| 1.7737 |
2.5226 |
2.5226 |
2.5458 |
3.1069 |
3.1069 |
2.5458 |
| H5 |
1.1125 |
2.1721 |
2.1721 |
1.7737 |
| 2.5226 |
2.5226 |
3.1069 |
2.5458 |
2.5458 |
3.1069 |
| H6 |
2.1996 |
1.1091 |
3.5232 |
2.5226 |
2.5226 |
| 4.3784 |
1.7908 |
1.7908 |
3.8478 |
3.8478 |
| H7 |
2.1996 |
3.5232 |
1.1091 |
2.5226 |
2.5226 |
4.3784 |
| 3.8478 |
3.8478 |
1.7908 |
1.7908 |
| H8 |
2.1935 |
1.1107 |
2.8284 |
2.5458 |
3.1069 |
1.7908 |
3.8478 |
| 1.7881 |
3.1961 |
2.6490 |
| H9 |
2.1935 |
1.1107 |
2.8284 |
3.1069 |
2.5458 |
1.7908 |
3.8478 |
1.7881 |
| 2.6490 |
3.1961 |
| H10 |
2.1935 |
2.8284 |
1.1107 |
3.1069 |
2.5458 |
3.8478 |
1.7908 |
3.1961 |
2.6490 |
| 1.7881 |
| H11 |
2.1935 |
2.8284 |
1.1107 |
2.5458 |
3.1069 |
3.8478 |
1.7908 |
2.6490 |
3.1961 |
1.7881 |
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Maximum atom distance is 4.3784Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
113.008 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.831 |
|
C1 |
C2 |
H8 |
111.239 |
|
C1 |
C2 |
H9 |
111.239 |
|
C1 |
C3 |
H7 |
111.831 |
|
C1 |
C3 |
H10 |
111.239 |
|
C1 |
C3 |
H11 |
111.239 |
|
C2 |
C1 |
H4 |
109.461 |
|
C2 |
C1 |
H5 |
109.461 |
|
C3 |
C1 |
H4 |
109.461 |
|
C3 |
C1 |
H5 |
109.461 |
|
H4 |
C1 |
H5 |
105.731 |
|
H6 |
C2 |
H8 |
107.551 |
|
H6 |
C2 |
H9 |
107.551 |
|
H7 |
C3 |
H10 |
107.551 |
|
H7 |
C3 |
H11 |
107.551 |
|
H8 |
C2 |
H9 |
107.204 |
|
H10 |
C3 |
H11 |
107.204 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.