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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
B3LYP/CEP-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 |
0.5995 |
|
0.0000 |
0.5995 |
0.0000 |
| C2 |
0.0000 |
1.2857 |
-0.2646 |
|
1.2857 |
-0.2646 |
0.0000 |
| C3 |
0.0000 |
-1.2857 |
-0.2646 |
|
-1.2857 |
-0.2646 |
0.0000 |
| H4 |
0.8859 |
0.0000 |
1.2614 |
|
0.0000 |
1.2614 |
0.8859 |
| H5 |
-0.8859 |
0.0000 |
1.2614 |
|
0.0000 |
1.2614 |
-0.8859 |
| H6 |
0.0000 |
2.1957 |
0.3622 |
|
2.1957 |
0.3622 |
0.0000 |
| H7 |
0.0000 |
-2.1957 |
0.3622 |
|
-2.1957 |
0.3622 |
0.0000 |
| H8 |
0.8919 |
1.3239 |
-0.9172 |
|
1.3239 |
-0.9172 |
0.8919 |
| H9 |
-0.8919 |
1.3239 |
-0.9172 |
|
1.3239 |
-0.9172 |
-0.8919 |
| H10 |
-0.8919 |
-1.3239 |
-0.9172 |
|
-1.3239 |
-0.9172 |
-0.8919 |
| H11 |
0.8919 |
-1.3239 |
-0.9172 |
|
-1.3239 |
-0.9172 |
0.8919 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5491 |
1.5491 |
1.1058 |
1.1058 |
2.2085 |
2.2085 |
2.2020 |
2.2020 |
2.2020 |
2.2020 |
| C2 |
1.5491 |
| 2.5714 |
2.1832 |
2.1832 |
1.1050 |
3.5374 |
1.1058 |
1.1058 |
2.8340 |
2.8340 |
| C3 |
1.5491 |
2.5714 |
| 2.1832 |
2.1832 |
3.5374 |
1.1050 |
2.8340 |
2.8340 |
1.1058 |
1.1058 |
| H4 |
1.1058 |
2.1832 |
2.1832 |
| 1.7717 |
2.5327 |
2.5327 |
2.5493 |
3.1080 |
3.1080 |
2.5493 |
| H5 |
1.1058 |
2.1832 |
2.1832 |
1.7717 |
| 2.5327 |
2.5327 |
3.1080 |
2.5493 |
2.5493 |
3.1080 |
| H6 |
2.2085 |
1.1050 |
3.5374 |
2.5327 |
2.5327 |
| 4.3914 |
1.7867 |
1.7867 |
3.8496 |
3.8496 |
| H7 |
2.2085 |
3.5374 |
1.1050 |
2.5327 |
2.5327 |
4.3914 |
| 3.8496 |
3.8496 |
1.7867 |
1.7867 |
| H8 |
2.2020 |
1.1058 |
2.8340 |
2.5493 |
3.1080 |
1.7867 |
3.8496 |
| 1.7838 |
3.1926 |
2.6478 |
| H9 |
2.2020 |
1.1058 |
2.8340 |
3.1080 |
2.5493 |
1.7867 |
3.8496 |
1.7838 |
| 2.6478 |
3.1926 |
| H10 |
2.2020 |
2.8340 |
1.1058 |
3.1080 |
2.5493 |
3.8496 |
1.7867 |
3.1926 |
2.6478 |
| 1.7838 |
| H11 |
2.2020 |
2.8340 |
1.1058 |
2.5493 |
3.1080 |
3.8496 |
1.7867 |
2.6478 |
3.1926 |
1.7838 |
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Maximum atom distance is 4.3914Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.189 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.536 |
|
C1 |
C2 |
H8 |
110.970 |
|
C1 |
C2 |
H9 |
110.970 |
|
C1 |
C3 |
H7 |
111.536 |
|
C1 |
C3 |
H10 |
110.970 |
|
C1 |
C3 |
H11 |
110.970 |
|
C2 |
C1 |
H4 |
109.505 |
|
C2 |
C1 |
H5 |
109.505 |
|
C3 |
C1 |
H4 |
109.505 |
|
C3 |
C1 |
H5 |
109.505 |
|
H4 |
C1 |
H5 |
106.468 |
|
H6 |
C2 |
H8 |
107.836 |
|
H6 |
C2 |
H9 |
107.836 |
|
H7 |
C3 |
H10 |
107.836 |
|
H7 |
C3 |
H11 |
107.836 |
|
H8 |
C2 |
H9 |
107.524 |
|
H10 |
C3 |
H11 |
107.524 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.