|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
QCISD/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5876 |
|
0.0000 |
0.5876 |
0.0000 |
| C2 |
0.0000 |
1.2711 |
-0.2604 |
|
1.2711 |
-0.2604 |
0.0000 |
| C3 |
0.0000 |
-1.2711 |
-0.2604 |
|
-1.2711 |
-0.2604 |
0.0000 |
| H4 |
0.8751 |
0.0000 |
1.2435 |
|
0.0000 |
1.2435 |
0.8751 |
| H5 |
-0.8751 |
0.0000 |
1.2435 |
|
0.0000 |
1.2435 |
-0.8751 |
| H6 |
0.0000 |
2.1668 |
0.3627 |
|
2.1668 |
0.3627 |
0.0000 |
| H7 |
0.0000 |
-2.1668 |
0.3627 |
|
-2.1668 |
0.3627 |
0.0000 |
| H8 |
0.8817 |
1.3093 |
-0.9035 |
|
1.3093 |
-0.9035 |
0.8817 |
| H9 |
-0.8817 |
1.3093 |
-0.9035 |
|
1.3093 |
-0.9035 |
-0.8817 |
| H10 |
-0.8817 |
-1.3093 |
-0.9035 |
|
-1.3093 |
-0.9035 |
-0.8817 |
| H11 |
0.8817 |
-1.3093 |
-0.9035 |
|
-1.3093 |
-0.9035 |
0.8817 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5280 |
1.5280 |
1.0936 |
1.0936 |
2.1784 |
2.1784 |
2.1714 |
2.1714 |
2.1714 |
2.1714 |
| C2 |
1.5280 |
| 2.5423 |
2.1548 |
2.1548 |
1.0910 |
3.4939 |
1.0920 |
1.0920 |
2.8017 |
2.8017 |
| C3 |
1.5280 |
2.5423 |
| 2.1548 |
2.1548 |
3.4939 |
1.0910 |
2.8017 |
2.8017 |
1.0920 |
1.0920 |
| H4 |
1.0936 |
2.1548 |
2.1548 |
| 1.7501 |
2.4973 |
2.4973 |
2.5147 |
3.0676 |
3.0676 |
2.5147 |
| H5 |
1.0936 |
2.1548 |
2.1548 |
1.7501 |
| 2.4973 |
2.4973 |
3.0676 |
2.5147 |
2.5147 |
3.0676 |
| H6 |
2.1784 |
1.0910 |
3.4939 |
2.4973 |
2.4973 |
| 4.3335 |
1.7652 |
1.7652 |
3.8031 |
3.8031 |
| H7 |
2.1784 |
3.4939 |
1.0910 |
2.4973 |
2.4973 |
4.3335 |
| 3.8031 |
3.8031 |
1.7652 |
1.7652 |
| H8 |
2.1714 |
1.0920 |
2.8017 |
2.5147 |
3.0676 |
1.7652 |
3.8031 |
| 1.7635 |
3.1570 |
2.6185 |
| H9 |
2.1714 |
1.0920 |
2.8017 |
3.0676 |
2.5147 |
1.7652 |
3.8031 |
1.7635 |
| 2.6185 |
3.1570 |
| H10 |
2.1714 |
2.8017 |
1.0920 |
3.0676 |
2.5147 |
3.8031 |
1.7652 |
3.1570 |
2.6185 |
| 1.7635 |
| H11 |
2.1714 |
2.8017 |
1.0920 |
2.5147 |
3.0676 |
3.8031 |
1.7652 |
2.6185 |
3.1570 |
1.7635 |
|
Maximum atom distance is 4.3335Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.584 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.468 |
|
C1 |
C2 |
H8 |
110.847 |
|
C1 |
C2 |
H9 |
110.847 |
|
C1 |
C3 |
H7 |
111.468 |
|
C1 |
C3 |
H10 |
110.847 |
|
C1 |
C3 |
H11 |
110.847 |
|
C2 |
C1 |
H4 |
109.441 |
|
C2 |
C1 |
H5 |
109.441 |
|
C3 |
C1 |
H4 |
109.441 |
|
C3 |
C1 |
H5 |
109.441 |
|
H4 |
C1 |
H5 |
106.296 |
|
H6 |
C2 |
H8 |
107.918 |
|
H6 |
C2 |
H9 |
107.918 |
|
H7 |
C3 |
H10 |
107.918 |
|
H7 |
C3 |
H11 |
107.918 |
|
H8 |
C2 |
H9 |
107.691 |
|
H10 |
C3 |
H11 |
107.691 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.