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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
B97D3/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5883 |
|
0.0000 |
0.5883 |
0.0000 |
| C2 |
0.0000 |
1.2782 |
-0.2606 |
|
1.2782 |
-0.2606 |
0.0000 |
| C3 |
0.0000 |
-1.2782 |
-0.2606 |
|
-1.2782 |
-0.2606 |
0.0000 |
| H4 |
0.8836 |
0.0000 |
1.2517 |
|
0.0000 |
1.2517 |
0.8836 |
| H5 |
-0.8836 |
0.0000 |
1.2517 |
|
0.0000 |
1.2517 |
-0.8836 |
| H6 |
0.0000 |
2.1827 |
0.3701 |
|
2.1827 |
0.3701 |
0.0000 |
| H7 |
0.0000 |
-2.1827 |
0.3701 |
|
-2.1827 |
0.3701 |
0.0000 |
| H8 |
0.8905 |
1.3201 |
-0.9116 |
|
1.3201 |
-0.9116 |
0.8905 |
| H9 |
-0.8905 |
1.3201 |
-0.9116 |
|
1.3201 |
-0.9116 |
-0.8905 |
| H10 |
-0.8905 |
-1.3201 |
-0.9116 |
|
-1.3201 |
-0.9116 |
-0.8905 |
| H11 |
0.8905 |
-1.3201 |
-0.9116 |
|
-1.3201 |
-0.9116 |
0.8905 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5344 |
1.5344 |
1.1049 |
1.1049 |
2.1936 |
2.1936 |
2.1875 |
2.1875 |
2.1875 |
2.1875 |
| C2 |
1.5344 |
| 2.5565 |
2.1683 |
2.1683 |
1.1026 |
3.5179 |
1.1039 |
1.1039 |
2.8228 |
2.8228 |
| C3 |
1.5344 |
2.5565 |
| 2.1683 |
2.1683 |
3.5179 |
1.1026 |
2.8228 |
2.8228 |
1.1039 |
1.1039 |
| H4 |
1.1049 |
2.1683 |
2.1683 |
| 1.7673 |
2.5144 |
2.5144 |
2.5343 |
3.0935 |
3.0935 |
2.5343 |
| H5 |
1.1049 |
2.1683 |
2.1683 |
1.7673 |
| 2.5144 |
2.5144 |
3.0935 |
2.5343 |
2.5343 |
3.0935 |
| H6 |
2.1936 |
1.1026 |
3.5179 |
2.5144 |
2.5144 |
| 4.3654 |
1.7832 |
1.7832 |
3.8347 |
3.8347 |
| H7 |
2.1936 |
3.5179 |
1.1026 |
2.5144 |
2.5144 |
4.3654 |
| 3.8347 |
3.8347 |
1.7832 |
1.7832 |
| H8 |
2.1875 |
1.1039 |
2.8228 |
2.5343 |
3.0935 |
1.7832 |
3.8347 |
| 1.7810 |
3.1847 |
2.6402 |
| H9 |
2.1875 |
1.1039 |
2.8228 |
3.0935 |
2.5343 |
1.7832 |
3.8347 |
1.7810 |
| 2.6402 |
3.1847 |
| H10 |
2.1875 |
2.8228 |
1.1039 |
3.0935 |
2.5343 |
3.8347 |
1.7832 |
3.1847 |
2.6402 |
| 1.7810 |
| H11 |
2.1875 |
2.8228 |
1.1039 |
2.5343 |
3.0935 |
3.8347 |
1.7832 |
2.6402 |
3.1847 |
1.7810 |
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Maximum atom distance is 4.3654Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.825 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.524 |
|
C1 |
C2 |
H8 |
110.968 |
|
C1 |
C2 |
H9 |
110.968 |
|
C1 |
C3 |
H7 |
111.524 |
|
C1 |
C3 |
H10 |
110.968 |
|
C1 |
C3 |
H11 |
110.968 |
|
C2 |
C1 |
H4 |
109.398 |
|
C2 |
C1 |
H5 |
109.398 |
|
C3 |
C1 |
H4 |
109.398 |
|
C3 |
C1 |
H5 |
109.398 |
|
H4 |
C1 |
H5 |
106.207 |
|
H6 |
C2 |
H8 |
107.834 |
|
H6 |
C2 |
H9 |
107.834 |
|
H7 |
C3 |
H10 |
107.834 |
|
H7 |
C3 |
H11 |
107.834 |
|
H8 |
C2 |
H9 |
107.544 |
|
H10 |
C3 |
H11 |
107.544 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.