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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
MP4/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 |
0.5924 |
|
0.5924 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2761 |
-0.2619 |
|
-0.2619 |
0.0000 |
1.2761 |
| C3 |
0.0000 |
-1.2761 |
-0.2619 |
|
-0.2619 |
0.0000 |
-1.2761 |
| H4 |
0.8872 |
0.0000 |
1.2572 |
|
1.2572 |
0.8872 |
0.0000 |
| H5 |
-0.8872 |
0.0000 |
1.2572 |
|
1.2572 |
-0.8872 |
0.0000 |
| H6 |
0.0000 |
2.1865 |
0.3662 |
|
0.3662 |
0.0000 |
2.1865 |
| H7 |
0.0000 |
-2.1865 |
0.3662 |
|
0.3662 |
0.0000 |
-2.1865 |
| H8 |
0.8937 |
1.3135 |
-0.9147 |
|
-0.9147 |
0.8937 |
1.3135 |
| H9 |
-0.8937 |
1.3135 |
-0.9147 |
|
-0.9147 |
-0.8937 |
1.3135 |
| H10 |
-0.8937 |
-1.3135 |
-0.9147 |
|
-0.9147 |
-0.8937 |
-1.3135 |
| H11 |
0.8937 |
-1.3135 |
-0.9147 |
|
-0.9147 |
0.8937 |
-1.3135 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5357 |
1.5357 |
1.1087 |
1.1087 |
2.1982 |
2.1982 |
2.1898 |
2.1898 |
2.1898 |
2.1898 |
| C2 |
1.5357 |
| 2.5523 |
2.1733 |
2.1733 |
1.1060 |
3.5192 |
1.1074 |
1.1074 |
2.8162 |
2.8162 |
| C3 |
1.5357 |
2.5523 |
| 2.1733 |
2.1733 |
3.5192 |
1.1060 |
2.8162 |
2.8162 |
1.1074 |
1.1074 |
| H4 |
1.1087 |
2.1733 |
2.1733 |
| 1.7743 |
2.5223 |
2.5223 |
2.5383 |
3.1007 |
3.1007 |
2.5383 |
| H5 |
1.1087 |
2.1733 |
2.1733 |
1.7743 |
| 2.5223 |
2.5223 |
3.1007 |
2.5383 |
2.5383 |
3.1007 |
| H6 |
2.1982 |
1.1060 |
3.5192 |
2.5223 |
2.5223 |
| 4.3730 |
1.7893 |
1.7893 |
3.8327 |
3.8327 |
| H7 |
2.1982 |
3.5192 |
1.1060 |
2.5223 |
2.5223 |
4.3730 |
| 3.8327 |
3.8327 |
1.7893 |
1.7893 |
| H8 |
2.1898 |
1.1074 |
2.8162 |
2.5383 |
3.1007 |
1.7893 |
3.8327 |
| 1.7874 |
3.1774 |
2.6270 |
| H9 |
2.1898 |
1.1074 |
2.8162 |
3.1007 |
2.5383 |
1.7893 |
3.8327 |
1.7874 |
| 2.6270 |
3.1774 |
| H10 |
2.1898 |
2.8162 |
1.1074 |
3.1007 |
2.5383 |
3.8327 |
1.7893 |
3.1774 |
2.6270 |
| 1.7874 |
| H11 |
2.1898 |
2.8162 |
1.1074 |
2.5383 |
3.1007 |
3.8327 |
1.7893 |
2.6270 |
3.1774 |
1.7874 |
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Maximum atom distance is 4.3730Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.406 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.599 |
|
C1 |
C2 |
H8 |
110.853 |
|
C1 |
C2 |
H9 |
110.853 |
|
C1 |
C3 |
H7 |
111.599 |
|
C1 |
C3 |
H10 |
110.853 |
|
C1 |
C3 |
H11 |
110.853 |
|
C2 |
C1 |
H4 |
109.487 |
|
C2 |
C1 |
H5 |
109.487 |
|
C3 |
C1 |
H4 |
109.487 |
|
C3 |
C1 |
H5 |
109.487 |
|
H4 |
C1 |
H5 |
106.301 |
|
H6 |
C2 |
H8 |
107.880 |
|
H6 |
C2 |
H9 |
107.880 |
|
H7 |
C3 |
H10 |
107.880 |
|
H7 |
C3 |
H11 |
107.880 |
|
H8 |
C2 |
H9 |
107.613 |
|
H10 |
C3 |
H11 |
107.613 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.