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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
MP2/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 |
0.6087 |
|
0.0000 |
0.6087 |
0.0000 |
| C2 |
0.0000 |
1.3026 |
-0.2691 |
|
1.3026 |
-0.2691 |
0.0000 |
| C3 |
0.0000 |
-1.3026 |
-0.2691 |
|
-1.3026 |
-0.2691 |
0.0000 |
| H4 |
0.8954 |
0.0000 |
1.2711 |
|
0.0000 |
1.2711 |
0.8954 |
| H5 |
-0.8954 |
0.0000 |
1.2711 |
|
0.0000 |
1.2711 |
-0.8954 |
| H6 |
0.0000 |
2.2168 |
0.3642 |
|
2.2168 |
0.3642 |
0.0000 |
| H7 |
0.0000 |
-2.2168 |
0.3642 |
|
-2.2168 |
0.3642 |
0.0000 |
| H8 |
0.8997 |
1.3347 |
-0.9233 |
|
1.3347 |
-0.9233 |
0.8997 |
| H9 |
-0.8997 |
1.3347 |
-0.9233 |
|
1.3347 |
-0.9233 |
-0.8997 |
| H10 |
-0.8997 |
-1.3347 |
-0.9233 |
|
-1.3347 |
-0.9233 |
-0.8997 |
| H11 |
0.8997 |
-1.3347 |
-0.9233 |
|
-1.3347 |
-0.9233 |
0.8997 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5708 |
1.5708 |
1.1138 |
1.1138 |
2.2302 |
2.2302 |
2.2221 |
2.2221 |
2.2221 |
2.2221 |
| C2 |
1.5708 |
| 2.6053 |
2.2070 |
2.2070 |
1.1121 |
3.5759 |
1.1129 |
1.1129 |
2.8624 |
2.8624 |
| C3 |
1.5708 |
2.6053 |
| 2.2070 |
2.2070 |
3.5759 |
1.1121 |
2.8624 |
2.8624 |
1.1129 |
1.1129 |
| H4 |
1.1138 |
2.2070 |
2.2070 |
| 1.7908 |
2.5570 |
2.5570 |
2.5684 |
3.1336 |
3.1336 |
2.5684 |
| H5 |
1.1138 |
2.2070 |
2.2070 |
1.7908 |
| 2.5570 |
2.5570 |
3.1336 |
2.5684 |
2.5684 |
3.1336 |
| H6 |
2.2302 |
1.1121 |
3.5759 |
2.5570 |
2.5570 |
| 4.4335 |
1.8015 |
1.8015 |
3.8833 |
3.8833 |
| H7 |
2.2302 |
3.5759 |
1.1121 |
2.5570 |
2.5570 |
4.4335 |
| 3.8833 |
3.8833 |
1.8015 |
1.8015 |
| H8 |
2.2221 |
1.1129 |
2.8624 |
2.5684 |
3.1336 |
1.8015 |
3.8833 |
| 1.7994 |
3.2193 |
2.6694 |
| H9 |
2.2221 |
1.1129 |
2.8624 |
3.1336 |
2.5684 |
1.8015 |
3.8833 |
1.7994 |
| 2.6694 |
3.2193 |
| H10 |
2.2221 |
2.8624 |
1.1129 |
3.1336 |
2.5684 |
3.8833 |
1.8015 |
3.2193 |
2.6694 |
| 1.7994 |
| H11 |
2.2221 |
2.8624 |
1.1129 |
2.5684 |
3.1336 |
3.8833 |
1.8015 |
2.6694 |
3.2193 |
1.7994 |
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Maximum atom distance is 4.4335Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.052 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.309 |
|
C1 |
C2 |
H8 |
110.633 |
|
C1 |
C2 |
H9 |
110.633 |
|
C1 |
C3 |
H7 |
111.309 |
|
C1 |
C3 |
H10 |
110.633 |
|
C1 |
C3 |
H11 |
110.633 |
|
C2 |
C1 |
H4 |
109.412 |
|
C2 |
C1 |
H5 |
109.412 |
|
C3 |
C1 |
H4 |
109.412 |
|
C3 |
C1 |
H5 |
109.412 |
|
H4 |
C1 |
H5 |
107.012 |
|
H6 |
C2 |
H8 |
108.126 |
|
H6 |
C2 |
H9 |
108.126 |
|
H7 |
C3 |
H10 |
108.126 |
|
H7 |
C3 |
H11 |
108.126 |
|
H8 |
C2 |
H9 |
107.892 |
|
H10 |
C3 |
H11 |
107.892 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.