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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
CCD/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5898 |
|
0.5898 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2671 |
-0.2604 |
|
-0.2604 |
0.0000 |
1.2671 |
| C3 |
0.0000 |
-1.2671 |
-0.2604 |
|
-0.2604 |
0.0000 |
-1.2671 |
| H4 |
0.8740 |
0.0000 |
1.2443 |
|
1.2443 |
0.8740 |
0.0000 |
| H5 |
-0.8740 |
0.0000 |
1.2443 |
|
1.2443 |
-0.8740 |
0.0000 |
| H6 |
0.0000 |
2.1652 |
0.3570 |
|
0.3570 |
0.0000 |
2.1652 |
| H7 |
0.0000 |
-2.1652 |
0.3570 |
|
0.3570 |
0.0000 |
-2.1652 |
| H8 |
0.8805 |
1.3030 |
-0.9040 |
|
-0.9040 |
0.8805 |
1.3030 |
| H9 |
-0.8805 |
1.3030 |
-0.9040 |
|
-0.9040 |
-0.8805 |
1.3030 |
| H10 |
-0.8805 |
-1.3030 |
-0.9040 |
|
-0.9040 |
-0.8805 |
-1.3030 |
| H11 |
0.8805 |
-1.3030 |
-0.9040 |
|
-0.9040 |
0.8805 |
-1.3030 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5259 |
1.5259 |
1.0919 |
1.0919 |
2.1777 |
2.1777 |
2.1690 |
2.1690 |
2.1690 |
2.1690 |
| C2 |
1.5259 |
| 2.5341 |
2.1525 |
2.1525 |
1.0899 |
3.4874 |
1.0912 |
1.0912 |
2.7919 |
2.7919 |
| C3 |
1.5259 |
2.5341 |
| 2.1525 |
2.1525 |
3.4874 |
1.0899 |
2.7919 |
2.7919 |
1.0912 |
1.0912 |
| H4 |
1.0919 |
2.1525 |
2.1525 |
| 1.7480 |
2.4979 |
2.4979 |
2.5125 |
3.0645 |
3.0645 |
2.5125 |
| H5 |
1.0919 |
2.1525 |
2.1525 |
1.7480 |
| 2.4979 |
2.4979 |
3.0645 |
2.5125 |
2.5125 |
3.0645 |
| H6 |
2.1777 |
1.0899 |
3.4874 |
2.4979 |
2.4979 |
| 4.3305 |
1.7631 |
1.7631 |
3.7940 |
3.7940 |
| H7 |
2.1777 |
3.4874 |
1.0899 |
2.4979 |
2.4979 |
4.3305 |
| 3.7940 |
3.7940 |
1.7631 |
1.7631 |
| H8 |
2.1690 |
1.0912 |
2.7919 |
2.5125 |
3.0645 |
1.7631 |
3.7940 |
| 1.7610 |
3.1452 |
2.6060 |
| H9 |
2.1690 |
1.0912 |
2.7919 |
3.0645 |
2.5125 |
1.7631 |
3.7940 |
1.7610 |
| 2.6060 |
3.1452 |
| H10 |
2.1690 |
2.7919 |
1.0912 |
3.0645 |
2.5125 |
3.7940 |
1.7631 |
3.1452 |
2.6060 |
| 1.7610 |
| H11 |
2.1690 |
2.7919 |
1.0912 |
2.5125 |
3.0645 |
3.7940 |
1.7631 |
2.6060 |
3.1452 |
1.7610 |
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Maximum atom distance is 4.3305Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.275 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.633 |
|
C1 |
C2 |
H8 |
110.854 |
|
C1 |
C2 |
H9 |
110.854 |
|
C1 |
C3 |
H7 |
111.633 |
|
C1 |
C3 |
H10 |
110.854 |
|
C1 |
C3 |
H11 |
110.854 |
|
C2 |
C1 |
H4 |
109.511 |
|
C2 |
C1 |
H5 |
109.511 |
|
C3 |
C1 |
H4 |
109.511 |
|
C3 |
C1 |
H5 |
109.511 |
|
H4 |
C1 |
H5 |
106.348 |
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H6 |
C2 |
H8 |
107.874 |
|
H6 |
C2 |
H9 |
107.874 |
|
H7 |
C3 |
H10 |
107.874 |
|
H7 |
C3 |
H11 |
107.874 |
|
H8 |
C2 |
H9 |
107.590 |
|
H10 |
C3 |
H11 |
107.590 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.