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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
PBEPBE/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5880 |
|
0.0000 |
0.5880 |
0.0000 |
| C2 |
0.0000 |
1.2766 |
-0.2600 |
|
1.2766 |
-0.2600 |
0.0000 |
| C3 |
0.0000 |
-1.2766 |
-0.2600 |
|
-1.2766 |
-0.2600 |
0.0000 |
| H4 |
0.8819 |
0.0000 |
1.2540 |
|
0.0000 |
1.2540 |
0.8819 |
| H5 |
-0.8819 |
0.0000 |
1.2540 |
|
0.0000 |
1.2540 |
-0.8819 |
| H6 |
0.0000 |
2.1831 |
0.3667 |
|
2.1831 |
0.3667 |
0.0000 |
| H7 |
0.0000 |
-2.1831 |
0.3667 |
|
-2.1831 |
0.3667 |
0.0000 |
| H8 |
0.8888 |
1.3203 |
-0.9125 |
|
1.3203 |
-0.9125 |
0.8888 |
| H9 |
-0.8888 |
1.3203 |
-0.9125 |
|
1.3203 |
-0.9125 |
-0.8888 |
| H10 |
-0.8888 |
-1.3203 |
-0.9125 |
|
-1.3203 |
-0.9125 |
-0.8888 |
| H11 |
0.8888 |
-1.3203 |
-0.9125 |
|
-1.3203 |
-0.9125 |
0.8888 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5326 |
1.5326 |
1.1051 |
1.1051 |
2.1943 |
2.1943 |
2.1874 |
2.1874 |
2.1874 |
2.1874 |
| C2 |
1.5326 |
| 2.5532 |
2.1678 |
2.1678 |
1.1020 |
3.5160 |
1.1035 |
1.1035 |
2.8213 |
2.8213 |
| C3 |
1.5326 |
2.5532 |
| 2.1678 |
2.1678 |
3.5160 |
1.1020 |
2.8213 |
2.8213 |
1.1035 |
1.1035 |
| H4 |
1.1051 |
2.1678 |
2.1678 |
| 1.7638 |
2.5161 |
2.5161 |
2.5371 |
3.0939 |
3.0939 |
2.5371 |
| H5 |
1.1051 |
2.1678 |
2.1678 |
1.7638 |
| 2.5161 |
2.5161 |
3.0939 |
2.5371 |
2.5371 |
3.0939 |
| H6 |
2.1943 |
1.1020 |
3.5160 |
2.5161 |
2.5161 |
| 4.3662 |
1.7806 |
1.7806 |
3.8341 |
3.8341 |
| H7 |
2.1943 |
3.5160 |
1.1020 |
2.5161 |
2.5161 |
4.3662 |
| 3.8341 |
3.8341 |
1.7806 |
1.7806 |
| H8 |
2.1874 |
1.1035 |
2.8213 |
2.5371 |
3.0939 |
1.7806 |
3.8341 |
| 1.7776 |
3.1832 |
2.6407 |
| H9 |
2.1874 |
1.1035 |
2.8213 |
3.0939 |
2.5371 |
1.7806 |
3.8341 |
1.7776 |
| 2.6407 |
3.1832 |
| H10 |
2.1874 |
2.8213 |
1.1035 |
3.0939 |
2.5371 |
3.8341 |
1.7806 |
3.1832 |
2.6407 |
| 1.7776 |
| H11 |
2.1874 |
2.8213 |
1.1035 |
2.5371 |
3.0939 |
3.8341 |
1.7806 |
2.6407 |
3.1832 |
1.7776 |
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Maximum atom distance is 4.3662Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.809 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.747 |
|
C1 |
C2 |
H8 |
111.113 |
|
C1 |
C2 |
H9 |
111.113 |
|
C1 |
C3 |
H7 |
111.747 |
|
C1 |
C3 |
H10 |
111.113 |
|
C1 |
C3 |
H11 |
111.113 |
|
C2 |
C1 |
H4 |
109.478 |
|
C2 |
C1 |
H5 |
109.478 |
|
C3 |
C1 |
H4 |
109.478 |
|
C3 |
C1 |
H5 |
109.478 |
|
H4 |
C1 |
H5 |
105.886 |
|
H6 |
C2 |
H8 |
107.677 |
|
H6 |
C2 |
H9 |
107.677 |
|
H7 |
C3 |
H10 |
107.677 |
|
H7 |
C3 |
H11 |
107.677 |
|
H8 |
C2 |
H9 |
107.312 |
|
H10 |
C3 |
H11 |
107.312 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.