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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/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5898 |
|
0.0000 |
0.5898 |
0.0000 |
| C2 |
0.0000 |
1.2645 |
-0.2602 |
|
1.2645 |
-0.2602 |
0.0000 |
| C3 |
0.0000 |
-1.2645 |
-0.2602 |
|
-1.2645 |
-0.2602 |
0.0000 |
| H4 |
0.8760 |
0.0000 |
1.2425 |
|
0.0000 |
1.2425 |
0.8760 |
| H5 |
-0.8760 |
0.0000 |
1.2425 |
|
0.0000 |
1.2425 |
-0.8760 |
| H6 |
0.0000 |
2.1646 |
0.3554 |
|
2.1646 |
0.3554 |
0.0000 |
| H7 |
0.0000 |
-2.1646 |
0.3554 |
|
-2.1646 |
0.3554 |
0.0000 |
| H8 |
0.8815 |
1.2973 |
-0.9030 |
|
1.2973 |
-0.9030 |
0.8815 |
| H9 |
-0.8815 |
1.2973 |
-0.9030 |
|
1.2973 |
-0.9030 |
-0.8815 |
| H10 |
-0.8815 |
-1.2973 |
-0.9030 |
|
-1.2973 |
-0.9030 |
-0.8815 |
| H11 |
0.8815 |
-1.2973 |
-0.9030 |
|
-1.2973 |
-0.9030 |
0.8815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5237 |
1.5237 |
1.0924 |
1.0924 |
2.1773 |
2.1773 |
2.1653 |
2.1653 |
2.1653 |
2.1653 |
| C2 |
1.5237 |
| 2.5291 |
2.1505 |
2.1505 |
1.0905 |
3.4840 |
1.0915 |
1.0915 |
2.7845 |
2.7845 |
| C3 |
1.5237 |
2.5291 |
| 2.1505 |
2.1505 |
3.4840 |
1.0905 |
2.7845 |
2.7845 |
1.0915 |
1.0915 |
| H4 |
1.0924 |
2.1505 |
2.1505 |
| 1.7520 |
2.4980 |
2.4980 |
2.5073 |
3.0619 |
3.0619 |
2.5073 |
| H5 |
1.0924 |
2.1505 |
2.1505 |
1.7520 |
| 2.4980 |
2.4980 |
3.0619 |
2.5073 |
2.5073 |
3.0619 |
| H6 |
2.1773 |
1.0905 |
3.4840 |
2.4980 |
2.4980 |
| 4.3292 |
1.7643 |
1.7643 |
3.7876 |
3.7876 |
| H7 |
2.1773 |
3.4840 |
1.0905 |
2.4980 |
2.4980 |
4.3292 |
| 3.7876 |
3.7876 |
1.7643 |
1.7643 |
| H8 |
2.1653 |
1.0915 |
2.7845 |
2.5073 |
3.0619 |
1.7643 |
3.7876 |
| 1.7630 |
3.1369 |
2.5946 |
| H9 |
2.1653 |
1.0915 |
2.7845 |
3.0619 |
2.5073 |
1.7643 |
3.7876 |
1.7630 |
| 2.5946 |
3.1369 |
| H10 |
2.1653 |
2.7845 |
1.0915 |
3.0619 |
2.5073 |
3.7876 |
1.7643 |
3.1369 |
2.5946 |
| 1.7630 |
| H11 |
2.1653 |
2.7845 |
1.0915 |
2.5073 |
3.0619 |
3.7876 |
1.7643 |
2.5946 |
3.1369 |
1.7630 |
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Maximum atom distance is 4.3292Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.183 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.724 |
|
C1 |
C2 |
H8 |
110.701 |
|
C1 |
C2 |
H9 |
110.701 |
|
C1 |
C3 |
H7 |
111.724 |
|
C1 |
C3 |
H10 |
110.701 |
|
C1 |
C3 |
H11 |
110.701 |
|
C2 |
C1 |
H4 |
109.470 |
|
C2 |
C1 |
H5 |
109.470 |
|
C3 |
C1 |
H4 |
109.470 |
|
C3 |
C1 |
H5 |
109.470 |
|
H4 |
C1 |
H5 |
106.620 |
|
H6 |
C2 |
H8 |
107.920 |
|
H6 |
C2 |
H9 |
107.920 |
|
H7 |
C3 |
H10 |
107.920 |
|
H7 |
C3 |
H11 |
107.920 |
|
H8 |
C2 |
H9 |
107.725 |
|
H10 |
C3 |
H11 |
107.725 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.