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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
MP2/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6032 |
|
0.0000 |
0.6032 |
0.0000 |
| C2 |
0.0000 |
1.2823 |
-0.2670 |
|
1.2823 |
-0.2670 |
0.0000 |
| C3 |
0.0000 |
-1.2823 |
-0.2670 |
|
-1.2823 |
-0.2670 |
0.0000 |
| H4 |
0.8832 |
0.0000 |
1.2532 |
|
0.0000 |
1.2532 |
0.8832 |
| H5 |
-0.8832 |
0.0000 |
1.2532 |
|
0.0000 |
1.2532 |
-0.8832 |
| H6 |
0.0000 |
2.1830 |
0.3566 |
|
2.1830 |
0.3566 |
0.0000 |
| H7 |
0.0000 |
-2.1830 |
0.3566 |
|
-2.1830 |
0.3566 |
0.0000 |
| H8 |
0.8880 |
1.3049 |
-0.9087 |
|
1.3049 |
-0.9087 |
0.8880 |
| H9 |
-0.8880 |
1.3049 |
-0.9087 |
|
1.3049 |
-0.9087 |
-0.8880 |
| H10 |
-0.8880 |
-1.3049 |
-0.9087 |
|
-1.3049 |
-0.9087 |
-0.8880 |
| H11 |
0.8880 |
-1.3049 |
-0.9087 |
|
-1.3049 |
-0.9087 |
0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5497 |
1.5497 |
1.0966 |
1.0966 |
2.1969 |
2.1969 |
2.1857 |
2.1857 |
2.1857 |
2.1857 |
| C2 |
1.5497 |
| 2.5646 |
2.1761 |
2.1761 |
1.0955 |
3.5209 |
1.0958 |
1.0958 |
2.8096 |
2.8096 |
| C3 |
1.5497 |
2.5646 |
| 2.1761 |
2.1761 |
3.5209 |
1.0955 |
2.8096 |
2.8096 |
1.0958 |
1.0958 |
| H4 |
1.0966 |
2.1761 |
2.1761 |
| 1.7665 |
2.5198 |
2.5198 |
2.5252 |
3.0844 |
3.0844 |
2.5252 |
| H5 |
1.0966 |
2.1761 |
2.1761 |
1.7665 |
| 2.5198 |
2.5198 |
3.0844 |
2.5252 |
2.5252 |
3.0844 |
| H6 |
2.1969 |
1.0955 |
3.5209 |
2.5198 |
2.5198 |
| 4.3660 |
1.7778 |
1.7778 |
3.8151 |
3.8151 |
| H7 |
2.1969 |
3.5209 |
1.0955 |
2.5198 |
2.5198 |
4.3660 |
| 3.8151 |
3.8151 |
1.7778 |
1.7778 |
| H8 |
2.1857 |
1.0958 |
2.8096 |
2.5252 |
3.0844 |
1.7778 |
3.8151 |
| 1.7760 |
3.1568 |
2.6098 |
| H9 |
2.1857 |
1.0958 |
2.8096 |
3.0844 |
2.5252 |
1.7778 |
3.8151 |
1.7760 |
| 2.6098 |
3.1568 |
| H10 |
2.1857 |
2.8096 |
1.0958 |
3.0844 |
2.5252 |
3.8151 |
1.7778 |
3.1568 |
2.6098 |
| 1.7760 |
| H11 |
2.1857 |
2.8096 |
1.0958 |
2.5252 |
3.0844 |
3.8151 |
1.7778 |
2.6098 |
3.1568 |
1.7760 |
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Maximum atom distance is 4.3660Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
111.676 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.141 |
|
C1 |
C2 |
H8 |
110.237 |
|
C1 |
C2 |
H9 |
110.237 |
|
C1 |
C3 |
H7 |
111.141 |
|
C1 |
C3 |
H10 |
110.237 |
|
C1 |
C3 |
H11 |
110.237 |
|
C2 |
C1 |
H4 |
109.440 |
|
C2 |
C1 |
H5 |
109.440 |
|
C3 |
C1 |
H4 |
109.440 |
|
C3 |
C1 |
H5 |
109.440 |
|
H4 |
C1 |
H5 |
107.304 |
|
H6 |
C2 |
H8 |
108.444 |
|
H6 |
C2 |
H9 |
108.444 |
|
H7 |
C3 |
H10 |
108.444 |
|
H7 |
C3 |
H11 |
108.444 |
|
H8 |
C2 |
H9 |
108.258 |
|
H10 |
C3 |
H11 |
108.258 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.