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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
MP2/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6024 |
|
0.0000 |
0.6024 |
0.0000 |
| C2 |
0.0000 |
1.2989 |
-0.2669 |
|
1.2989 |
-0.2669 |
0.0000 |
| C3 |
0.0000 |
-1.2989 |
-0.2669 |
|
-1.2989 |
-0.2669 |
0.0000 |
| H4 |
0.8897 |
0.0000 |
1.2594 |
|
0.0000 |
1.2594 |
0.8897 |
| H5 |
-0.8897 |
0.0000 |
1.2594 |
|
0.0000 |
1.2594 |
-0.8897 |
| H6 |
0.0000 |
2.2042 |
0.3645 |
|
2.2042 |
0.3645 |
0.0000 |
| H7 |
0.0000 |
-2.2042 |
0.3645 |
|
-2.2042 |
0.3645 |
0.0000 |
| H8 |
0.8940 |
1.3328 |
-0.9150 |
|
1.3328 |
-0.9150 |
0.8940 |
| H9 |
-0.8940 |
1.3328 |
-0.9150 |
|
1.3328 |
-0.9150 |
-0.8940 |
| H10 |
-0.8940 |
-1.3328 |
-0.9150 |
|
-1.3328 |
-0.9150 |
-0.8940 |
| H11 |
0.8940 |
-1.3328 |
-0.9150 |
|
-1.3328 |
-0.9150 |
0.8940 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5629 |
1.5629 |
1.1060 |
1.1060 |
2.2170 |
2.2170 |
2.2087 |
2.2087 |
2.2087 |
2.2087 |
| C2 |
1.5629 |
| 2.5978 |
2.1928 |
2.1928 |
1.1037 |
3.5595 |
1.1048 |
1.1048 |
2.8540 |
2.8540 |
| C3 |
1.5629 |
2.5978 |
| 2.1928 |
2.1928 |
3.5595 |
1.1037 |
2.8540 |
2.8540 |
1.1048 |
1.1048 |
| H4 |
1.1060 |
2.1928 |
2.1928 |
| 1.7794 |
2.5399 |
2.5399 |
2.5504 |
3.1123 |
3.1123 |
2.5504 |
| H5 |
1.1060 |
2.1928 |
2.1928 |
1.7794 |
| 2.5399 |
2.5399 |
3.1123 |
2.5504 |
2.5504 |
3.1123 |
| H6 |
2.2170 |
1.1037 |
3.5595 |
2.5399 |
2.5399 |
| 4.4084 |
1.7876 |
1.7876 |
3.8661 |
3.8661 |
| H7 |
2.2170 |
3.5595 |
1.1037 |
2.5399 |
2.5399 |
4.4084 |
| 3.8661 |
3.8661 |
1.7876 |
1.7876 |
| H8 |
2.2087 |
1.1048 |
2.8540 |
2.5504 |
3.1123 |
1.7876 |
3.8661 |
| 1.7880 |
3.2098 |
2.6657 |
| H9 |
2.2087 |
1.1048 |
2.8540 |
3.1123 |
2.5504 |
1.7876 |
3.8661 |
1.7880 |
| 2.6657 |
3.2098 |
| H10 |
2.2087 |
2.8540 |
1.1048 |
3.1123 |
2.5504 |
3.8661 |
1.7876 |
3.2098 |
2.6657 |
| 1.7880 |
| H11 |
2.2087 |
2.8540 |
1.1048 |
2.5504 |
3.1123 |
3.8661 |
1.7876 |
2.6657 |
3.2098 |
1.7880 |
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Maximum atom distance is 4.4084Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.416 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.315 |
|
C1 |
C2 |
H8 |
110.600 |
|
C1 |
C2 |
H9 |
110.600 |
|
C1 |
C3 |
H7 |
111.315 |
|
C1 |
C3 |
H10 |
110.600 |
|
C1 |
C3 |
H11 |
110.600 |
|
C2 |
C1 |
H4 |
109.292 |
|
C2 |
C1 |
H5 |
109.292 |
|
C3 |
C1 |
H4 |
109.292 |
|
C3 |
C1 |
H5 |
109.292 |
|
H4 |
C1 |
H5 |
107.112 |
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H6 |
C2 |
H8 |
108.084 |
|
H6 |
C2 |
H9 |
108.084 |
|
H7 |
C3 |
H10 |
108.084 |
|
H7 |
C3 |
H11 |
108.084 |
|
H8 |
C2 |
H9 |
108.042 |
|
H10 |
C3 |
H11 |
108.042 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.