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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
BLYP/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5879 |
|
0.0000 |
0.5879 |
0.0000 |
| C2 |
0.0000 |
1.2874 |
-0.2608 |
|
1.2874 |
-0.2608 |
0.0000 |
| C3 |
0.0000 |
-1.2874 |
-0.2608 |
|
-1.2874 |
-0.2608 |
0.0000 |
| H4 |
0.8803 |
0.0000 |
1.2529 |
|
0.0000 |
1.2529 |
0.8803 |
| H5 |
-0.8803 |
0.0000 |
1.2529 |
|
0.0000 |
1.2529 |
-0.8803 |
| H6 |
0.0000 |
2.1887 |
0.3707 |
|
2.1887 |
0.3707 |
0.0000 |
| H7 |
0.0000 |
-2.1887 |
0.3707 |
|
-2.1887 |
0.3707 |
0.0000 |
| H8 |
0.8875 |
1.3380 |
-0.9112 |
|
1.3380 |
-0.9112 |
0.8875 |
| H9 |
-0.8875 |
1.3380 |
-0.9112 |
|
1.3380 |
-0.9112 |
-0.8875 |
| H10 |
-0.8875 |
-1.3380 |
-0.9112 |
|
-1.3380 |
-0.9112 |
-0.8875 |
| H11 |
0.8875 |
-1.3380 |
-0.9112 |
|
-1.3380 |
-0.9112 |
0.8875 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5419 |
1.5419 |
1.1032 |
1.1032 |
2.1995 |
2.1995 |
2.1967 |
2.1967 |
2.1967 |
2.1967 |
| C2 |
1.5419 |
| 2.5747 |
2.1733 |
2.1733 |
1.1005 |
3.5330 |
1.1015 |
1.1015 |
2.8466 |
2.8466 |
| C3 |
1.5419 |
2.5747 |
| 2.1733 |
2.1733 |
3.5330 |
1.1005 |
2.8466 |
2.8466 |
1.1015 |
1.1015 |
| H4 |
1.1032 |
2.1733 |
2.1733 |
| 1.7605 |
2.5186 |
2.5186 |
2.5443 |
3.0982 |
3.0982 |
2.5443 |
| H5 |
1.1032 |
2.1733 |
2.1733 |
1.7605 |
| 2.5186 |
2.5186 |
3.0982 |
2.5443 |
2.5443 |
3.0982 |
| H6 |
2.1995 |
1.1005 |
3.5330 |
2.5186 |
2.5186 |
| 4.3774 |
1.7762 |
1.7762 |
3.8560 |
3.8560 |
| H7 |
2.1995 |
3.5330 |
1.1005 |
2.5186 |
2.5186 |
4.3774 |
| 3.8560 |
3.8560 |
1.7762 |
1.7762 |
| H8 |
2.1967 |
1.1015 |
2.8466 |
2.5443 |
3.0982 |
1.7762 |
3.8560 |
| 1.7751 |
3.2112 |
2.6760 |
| H9 |
2.1967 |
1.1015 |
2.8466 |
3.0982 |
2.5443 |
1.7762 |
3.8560 |
1.7751 |
| 2.6760 |
3.2112 |
| H10 |
2.1967 |
2.8466 |
1.1015 |
3.0982 |
2.5443 |
3.8560 |
1.7762 |
3.2112 |
2.6760 |
| 1.7751 |
| H11 |
2.1967 |
2.8466 |
1.1015 |
2.5443 |
3.0982 |
3.8560 |
1.7762 |
2.6760 |
3.2112 |
1.7751 |
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Maximum atom distance is 4.3774Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
113.213 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.592 |
|
C1 |
C2 |
H8 |
111.309 |
|
C1 |
C2 |
H9 |
111.309 |
|
C1 |
C3 |
H7 |
111.592 |
|
C1 |
C3 |
H10 |
111.309 |
|
C1 |
C3 |
H11 |
111.309 |
|
C2 |
C1 |
H4 |
109.376 |
|
C2 |
C1 |
H5 |
109.376 |
|
C3 |
C1 |
H4 |
109.376 |
|
C3 |
C1 |
H5 |
109.376 |
|
H4 |
C1 |
H5 |
105.862 |
|
H6 |
C2 |
H8 |
107.527 |
|
H6 |
C2 |
H9 |
107.527 |
|
H7 |
C3 |
H10 |
107.527 |
|
H7 |
C3 |
H11 |
107.527 |
|
H8 |
C2 |
H9 |
107.361 |
|
H10 |
C3 |
H11 |
107.361 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.