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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
HF/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 |
0.5859 |
|
0.0000 |
0.0000 |
0.5859 |
| C2 |
0.0000 |
1.2729 |
-0.2599 |
|
0.7439 |
-1.0329 |
-0.2599 |
| C3 |
0.0000 |
-1.2729 |
-0.2599 |
|
-0.7439 |
1.0329 |
-0.2599 |
| H4 |
0.8700 |
0.0000 |
1.2380 |
|
-0.7059 |
-0.5084 |
1.2380 |
| H5 |
-0.8700 |
0.0000 |
1.2380 |
|
0.7059 |
0.5084 |
1.2380 |
| H6 |
0.0000 |
2.1618 |
0.3635 |
|
1.2634 |
-1.7542 |
0.3635 |
| H7 |
0.0000 |
-2.1618 |
0.3635 |
|
-1.2634 |
1.7542 |
0.3635 |
| H8 |
0.8770 |
1.3170 |
-0.8999 |
|
0.0581 |
-1.5812 |
-0.8999 |
| H9 |
-0.8770 |
1.3170 |
-0.8999 |
|
1.4813 |
-0.5562 |
-0.8999 |
| H10 |
-0.8770 |
-1.3170 |
-0.8999 |
|
-0.0581 |
1.5812 |
-0.8999 |
| H11 |
0.8770 |
-1.3170 |
-0.8999 |
|
-1.4813 |
0.5562 |
-0.8999 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5283 |
1.5283 |
1.0872 |
1.0872 |
2.1732 |
2.1732 |
2.1705 |
2.1705 |
2.1705 |
2.1705 |
| C2 |
1.5283 |
| 2.5458 |
2.1496 |
2.1496 |
1.0857 |
3.4908 |
1.0865 |
1.0865 |
2.8083 |
2.8083 |
| C3 |
1.5283 |
2.5458 |
| 2.1496 |
2.1496 |
3.4908 |
1.0857 |
2.8083 |
2.8083 |
1.0865 |
1.0865 |
| H4 |
1.0872 |
2.1496 |
2.1496 |
| 1.7399 |
2.4890 |
2.4890 |
2.5110 |
3.0589 |
3.0589 |
2.5110 |
| H5 |
1.0872 |
2.1496 |
2.1496 |
1.7399 |
| 2.4890 |
2.4890 |
3.0589 |
2.5110 |
2.5110 |
3.0589 |
| H6 |
2.1732 |
1.0857 |
3.4908 |
2.4890 |
2.4890 |
| 4.3236 |
1.7547 |
1.7547 |
3.8036 |
3.8036 |
| H7 |
2.1732 |
3.4908 |
1.0857 |
2.4890 |
2.4890 |
4.3236 |
| 3.8036 |
3.8036 |
1.7547 |
1.7547 |
| H8 |
2.1705 |
1.0865 |
2.8083 |
2.5110 |
3.0589 |
1.7547 |
3.8036 |
| 1.7539 |
3.1646 |
2.6340 |
| H9 |
2.1705 |
1.0865 |
2.8083 |
3.0589 |
2.5110 |
1.7547 |
3.8036 |
1.7539 |
| 2.6340 |
3.1646 |
| H10 |
2.1705 |
2.8083 |
1.0865 |
3.0589 |
2.5110 |
3.8036 |
1.7547 |
3.1646 |
2.6340 |
| 1.7539 |
| H11 |
2.1705 |
2.8083 |
1.0865 |
2.5110 |
3.0589 |
3.8036 |
1.7547 |
2.6340 |
3.1646 |
1.7539 |
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Maximum atom distance is 4.3236Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.794 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.352 |
|
C1 |
C2 |
H8 |
111.087 |
|
C1 |
C2 |
H9 |
111.087 |
|
C1 |
C3 |
H7 |
111.352 |
|
C1 |
C3 |
H10 |
111.087 |
|
C1 |
C3 |
H11 |
111.087 |
|
C2 |
C1 |
H4 |
109.386 |
|
C2 |
C1 |
H5 |
109.386 |
|
C3 |
C1 |
H4 |
109.386 |
|
C3 |
C1 |
H5 |
109.386 |
|
H4 |
C1 |
H5 |
106.295 |
|
H6 |
C2 |
H8 |
107.756 |
|
H6 |
C2 |
H9 |
107.756 |
|
H7 |
C3 |
H10 |
107.756 |
|
H7 |
C3 |
H11 |
107.756 |
|
H8 |
C2 |
H9 |
107.631 |
|
H10 |
C3 |
H11 |
107.631 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.