|
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
HF/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5915 |
|
0.0000 |
0.5915 |
0.0000 |
| C2 |
0.0000 |
1.2837 |
-0.2625 |
|
1.2837 |
-0.2625 |
0.0000 |
| C3 |
0.0000 |
-1.2837 |
-0.2625 |
|
-1.2837 |
-0.2625 |
0.0000 |
| H4 |
0.8722 |
0.0000 |
1.2434 |
|
0.0000 |
1.2434 |
0.8722 |
| H5 |
-0.8722 |
0.0000 |
1.2434 |
|
0.0000 |
1.2434 |
-0.8722 |
| H6 |
0.0000 |
2.1738 |
0.3624 |
|
2.1738 |
0.3624 |
0.0000 |
| H7 |
0.0000 |
-2.1738 |
0.3624 |
|
-2.1738 |
0.3624 |
0.0000 |
| H8 |
0.8789 |
1.3259 |
-0.9028 |
|
1.3259 |
-0.9028 |
0.8789 |
| H9 |
-0.8789 |
1.3259 |
-0.9028 |
|
1.3259 |
-0.9028 |
-0.8789 |
| H10 |
-0.8789 |
-1.3259 |
-0.9028 |
|
-1.3259 |
-0.9028 |
-0.8789 |
| H11 |
0.8789 |
-1.3259 |
-0.9028 |
|
-1.3259 |
-0.9028 |
0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5418 |
1.5418 |
1.0889 |
1.0889 |
2.1858 |
2.1858 |
2.1825 |
2.1825 |
2.1825 |
2.1825 |
| C2 |
1.5418 |
| 2.5674 |
2.1625 |
2.1625 |
1.0875 |
3.5135 |
1.0883 |
1.0883 |
2.8271 |
2.8271 |
| C3 |
1.5418 |
2.5674 |
| 2.1625 |
2.1625 |
3.5135 |
1.0875 |
2.8271 |
2.8271 |
1.0883 |
1.0883 |
| H4 |
1.0889 |
2.1625 |
2.1625 |
| 1.7444 |
2.5024 |
2.5024 |
2.5227 |
3.0709 |
3.0709 |
2.5227 |
| H5 |
1.0889 |
2.1625 |
2.1625 |
1.7444 |
| 2.5024 |
2.5024 |
3.0709 |
2.5227 |
2.5227 |
3.0709 |
| H6 |
2.1858 |
1.0875 |
3.5135 |
2.5024 |
2.5024 |
| 4.3475 |
1.7585 |
1.7585 |
3.8237 |
3.8237 |
| H7 |
2.1858 |
3.5135 |
1.0875 |
2.5024 |
2.5024 |
4.3475 |
| 3.8237 |
3.8237 |
1.7585 |
1.7585 |
| H8 |
2.1825 |
1.0883 |
2.8271 |
2.5227 |
3.0709 |
1.7585 |
3.8237 |
| 1.7579 |
3.1815 |
2.6517 |
| H9 |
2.1825 |
1.0883 |
2.8271 |
3.0709 |
2.5227 |
1.7585 |
3.8237 |
1.7579 |
| 2.6517 |
3.1815 |
| H10 |
2.1825 |
2.8271 |
1.0883 |
3.0709 |
2.5227 |
3.8237 |
1.7585 |
3.1815 |
2.6517 |
| 1.7579 |
| H11 |
2.1825 |
2.8271 |
1.0883 |
2.5227 |
3.0709 |
3.8237 |
1.7585 |
2.6517 |
3.1815 |
1.7579 |
|
Maximum atom distance is 4.3475Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.729 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.292 |
|
C1 |
C2 |
H8 |
110.988 |
|
C1 |
C2 |
H9 |
110.988 |
|
C1 |
C3 |
H7 |
111.292 |
|
C1 |
C3 |
H10 |
110.988 |
|
C1 |
C3 |
H11 |
110.988 |
|
C2 |
C1 |
H4 |
109.366 |
|
C2 |
C1 |
H5 |
109.366 |
|
C3 |
C1 |
H4 |
109.366 |
|
C3 |
C1 |
H5 |
109.366 |
|
H4 |
C1 |
H5 |
106.453 |
|
H6 |
C2 |
H8 |
107.840 |
|
H6 |
C2 |
H9 |
107.840 |
|
H7 |
C3 |
H10 |
107.840 |
|
H7 |
C3 |
H11 |
107.840 |
|
H8 |
C2 |
H9 |
107.736 |
|
H10 |
C3 |
H11 |
107.736 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.