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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
wB97X-D/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 |
0.5873 |
|
0.0000 |
0.5873 |
0.0000 |
| C2 |
0.0000 |
1.2702 |
-0.2597 |
|
1.2702 |
-0.2597 |
0.0000 |
| C3 |
0.0000 |
-1.2702 |
-0.2597 |
|
-1.2702 |
-0.2597 |
0.0000 |
| H4 |
0.8761 |
0.0000 |
1.2446 |
|
0.0000 |
1.2446 |
0.8761 |
| H5 |
-0.8761 |
0.0000 |
1.2446 |
|
0.0000 |
1.2446 |
-0.8761 |
| H6 |
0.0000 |
2.1687 |
0.3626 |
|
2.1687 |
0.3626 |
0.0000 |
| H7 |
0.0000 |
-2.1687 |
0.3626 |
|
-2.1687 |
0.3626 |
0.0000 |
| H8 |
0.8829 |
1.3098 |
-0.9053 |
|
1.3098 |
-0.9053 |
0.8829 |
| H9 |
-0.8829 |
1.3098 |
-0.9053 |
|
1.3098 |
-0.9053 |
-0.8829 |
| H10 |
-0.8829 |
-1.3098 |
-0.9053 |
|
-1.3098 |
-0.9053 |
-0.8829 |
| H11 |
0.8829 |
-1.3098 |
-0.9053 |
|
-1.3098 |
-0.9053 |
0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5267 |
1.5267 |
1.0953 |
1.0953 |
2.1803 |
2.1803 |
2.1732 |
2.1732 |
2.1732 |
2.1732 |
| C2 |
1.5267 |
| 2.5404 |
2.1550 |
2.1550 |
1.0930 |
3.4948 |
1.0945 |
1.0945 |
2.8023 |
2.8023 |
| C3 |
1.5267 |
2.5404 |
| 2.1550 |
2.1550 |
3.4948 |
1.0930 |
2.8023 |
2.8023 |
1.0945 |
1.0945 |
| H4 |
1.0953 |
2.1550 |
2.1550 |
| 1.7521 |
2.4997 |
2.4997 |
2.5175 |
3.0711 |
3.0711 |
2.5175 |
| H5 |
1.0953 |
2.1550 |
2.1550 |
1.7521 |
| 2.4997 |
2.4997 |
3.0711 |
2.5175 |
2.5175 |
3.0711 |
| H6 |
2.1803 |
1.0930 |
3.4948 |
2.4997 |
2.4997 |
| 4.3374 |
1.7677 |
1.7677 |
3.8063 |
3.8063 |
| H7 |
2.1803 |
3.4948 |
1.0930 |
2.4997 |
2.4997 |
4.3374 |
| 3.8063 |
3.8063 |
1.7677 |
1.7677 |
| H8 |
2.1732 |
1.0945 |
2.8023 |
2.5175 |
3.0711 |
1.7677 |
3.8063 |
| 1.7659 |
3.1593 |
2.6197 |
| H9 |
2.1732 |
1.0945 |
2.8023 |
3.0711 |
2.5175 |
1.7677 |
3.8063 |
1.7659 |
| 2.6197 |
3.1593 |
| H10 |
2.1732 |
2.8023 |
1.0945 |
3.0711 |
2.5175 |
3.8063 |
1.7677 |
3.1593 |
2.6197 |
| 1.7659 |
| H11 |
2.1732 |
2.8023 |
1.0945 |
2.5175 |
3.0711 |
3.8063 |
1.7677 |
2.6197 |
3.1593 |
1.7659 |
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Maximum atom distance is 4.3374Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.606 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.594 |
|
C1 |
C2 |
H8 |
110.939 |
|
C1 |
C2 |
H9 |
110.939 |
|
C1 |
C3 |
H7 |
111.594 |
|
C1 |
C3 |
H10 |
110.939 |
|
C1 |
C3 |
H11 |
110.939 |
|
C2 |
C1 |
H4 |
109.450 |
|
C2 |
C1 |
H5 |
109.450 |
|
C3 |
C1 |
H4 |
109.450 |
|
C3 |
C1 |
H5 |
109.450 |
|
H4 |
C1 |
H5 |
106.233 |
|
H6 |
C2 |
H8 |
107.822 |
|
H6 |
C2 |
H9 |
107.822 |
|
H7 |
C3 |
H10 |
107.822 |
|
H7 |
C3 |
H11 |
107.822 |
|
H8 |
C2 |
H9 |
107.555 |
|
H10 |
C3 |
H11 |
107.555 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.