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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
mPW1PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5848 |
|
0.0000 |
0.5848 |
0.0000 |
| C2 |
0.0000 |
1.2700 |
-0.2589 |
|
1.2700 |
-0.2589 |
0.0000 |
| C3 |
0.0000 |
-1.2700 |
-0.2589 |
|
-1.2700 |
-0.2589 |
0.0000 |
| H4 |
0.8761 |
0.0000 |
1.2446 |
|
0.0000 |
1.2446 |
0.8761 |
| H5 |
-0.8761 |
0.0000 |
1.2446 |
|
0.0000 |
1.2446 |
-0.8761 |
| H6 |
0.0000 |
2.1687 |
0.3656 |
|
2.1687 |
0.3656 |
0.0000 |
| H7 |
0.0000 |
-2.1687 |
0.3656 |
|
-2.1687 |
0.3656 |
0.0000 |
| H8 |
0.8831 |
1.3137 |
-0.9055 |
|
1.3137 |
-0.9055 |
0.8831 |
| H9 |
-0.8831 |
1.3137 |
-0.9055 |
|
1.3137 |
-0.9055 |
-0.8831 |
| H10 |
-0.8831 |
-1.3137 |
-0.9055 |
|
-1.3137 |
-0.9055 |
-0.8831 |
| H11 |
0.8831 |
-1.3137 |
-0.9055 |
|
-1.3137 |
-0.9055 |
0.8831 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5247 |
1.5247 |
1.0968 |
1.0968 |
2.1797 |
2.1797 |
2.1742 |
2.1742 |
2.1742 |
2.1742 |
| C2 |
1.5247 |
| 2.5400 |
2.1543 |
2.1543 |
1.0944 |
3.4949 |
1.0954 |
1.0954 |
2.8060 |
2.8060 |
| C3 |
1.5247 |
2.5400 |
| 2.1543 |
2.1543 |
3.4949 |
1.0944 |
2.8060 |
2.8060 |
1.0954 |
1.0954 |
| H4 |
1.0968 |
2.1543 |
2.1543 |
| 1.7523 |
2.4987 |
2.4987 |
2.5197 |
3.0731 |
3.0731 |
2.5197 |
| H5 |
1.0968 |
2.1543 |
2.1543 |
1.7523 |
| 2.4987 |
2.4987 |
3.0731 |
2.5197 |
2.5197 |
3.0731 |
| H6 |
2.1797 |
1.0944 |
3.4949 |
2.4987 |
2.4987 |
| 4.3374 |
1.7682 |
1.7682 |
3.8109 |
3.8109 |
| H7 |
2.1797 |
3.4949 |
1.0944 |
2.4987 |
2.4987 |
4.3374 |
| 3.8109 |
3.8109 |
1.7682 |
1.7682 |
| H8 |
2.1742 |
1.0954 |
2.8060 |
2.5197 |
3.0731 |
1.7682 |
3.8109 |
| 1.7663 |
3.1660 |
2.6275 |
| H9 |
2.1742 |
1.0954 |
2.8060 |
3.0731 |
2.5197 |
1.7682 |
3.8109 |
1.7663 |
| 2.6275 |
3.1660 |
| H10 |
2.1742 |
2.8060 |
1.0954 |
3.0731 |
2.5197 |
3.8109 |
1.7682 |
3.1660 |
2.6275 |
| 1.7663 |
| H11 |
2.1742 |
2.8060 |
1.0954 |
2.5197 |
3.0731 |
3.8109 |
1.7682 |
2.6275 |
3.1660 |
1.7663 |
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Maximum atom distance is 4.3374Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.803 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.604 |
|
C1 |
C2 |
H8 |
111.094 |
|
C1 |
C2 |
H9 |
111.094 |
|
C1 |
C3 |
H7 |
111.604 |
|
C1 |
C3 |
H10 |
111.094 |
|
C1 |
C3 |
H11 |
111.094 |
|
C2 |
C1 |
H4 |
109.443 |
|
C2 |
C1 |
H5 |
109.443 |
|
C3 |
C1 |
H4 |
109.443 |
|
C3 |
C1 |
H5 |
109.443 |
|
H4 |
C1 |
H5 |
106.039 |
|
H6 |
C2 |
H8 |
107.703 |
|
H6 |
C2 |
H9 |
107.703 |
|
H7 |
C3 |
H10 |
107.703 |
|
H7 |
C3 |
H11 |
107.703 |
|
H8 |
C2 |
H9 |
107.455 |
|
H10 |
C3 |
H11 |
107.455 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.