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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
B3LYP/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5865 |
|
0.0000 |
0.5865 |
0.0000 |
| C2 |
0.0000 |
1.2783 |
-0.2599 |
|
1.2783 |
-0.2599 |
0.0000 |
| C3 |
0.0000 |
-1.2783 |
-0.2599 |
|
-1.2783 |
-0.2599 |
0.0000 |
| H4 |
0.8775 |
0.0000 |
1.2465 |
|
0.0000 |
1.2465 |
0.8775 |
| H5 |
-0.8775 |
0.0000 |
1.2465 |
|
0.0000 |
1.2465 |
-0.8775 |
| H6 |
0.0000 |
2.1767 |
0.3674 |
|
2.1767 |
0.3674 |
0.0000 |
| H7 |
0.0000 |
-2.1767 |
0.3674 |
|
-2.1767 |
0.3674 |
0.0000 |
| H8 |
0.8844 |
1.3236 |
-0.9069 |
|
1.3236 |
-0.9069 |
0.8844 |
| H9 |
-0.8844 |
1.3236 |
-0.9069 |
|
1.3236 |
-0.9069 |
-0.8844 |
| H10 |
-0.8844 |
-1.3236 |
-0.9069 |
|
-1.3236 |
-0.9069 |
-0.8844 |
| H11 |
0.8844 |
-1.3236 |
-0.9069 |
|
-1.3236 |
-0.9069 |
0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5331 |
1.5331 |
1.0980 |
1.0980 |
2.1877 |
2.1877 |
2.1827 |
2.1827 |
2.1827 |
2.1827 |
| C2 |
1.5331 |
| 2.5567 |
2.1618 |
2.1618 |
1.0956 |
3.5115 |
1.0967 |
1.0967 |
2.8233 |
2.8233 |
| C3 |
1.5331 |
2.5567 |
| 2.1618 |
2.1618 |
3.5115 |
1.0956 |
2.8233 |
2.8233 |
1.0967 |
1.0967 |
| H4 |
1.0980 |
2.1618 |
2.1618 |
| 1.7550 |
2.5061 |
2.5061 |
2.5277 |
3.0812 |
3.0812 |
2.5277 |
| H5 |
1.0980 |
2.1618 |
2.1618 |
1.7550 |
| 2.5061 |
2.5061 |
3.0812 |
2.5277 |
2.5277 |
3.0812 |
| H6 |
2.1877 |
1.0956 |
3.5115 |
2.5061 |
2.5061 |
| 4.3533 |
1.7702 |
1.7702 |
3.8285 |
3.8285 |
| H7 |
2.1877 |
3.5115 |
1.0956 |
2.5061 |
2.5061 |
4.3533 |
| 3.8285 |
3.8285 |
1.7702 |
1.7702 |
| H8 |
2.1827 |
1.0967 |
2.8233 |
2.5277 |
3.0812 |
1.7702 |
3.8285 |
| 1.7688 |
3.1837 |
2.6472 |
| H9 |
2.1827 |
1.0967 |
2.8233 |
3.0812 |
2.5277 |
1.7702 |
3.8285 |
1.7688 |
| 2.6472 |
3.1837 |
| H10 |
2.1827 |
2.8233 |
1.0967 |
3.0812 |
2.5277 |
3.8285 |
1.7702 |
3.1837 |
2.6472 |
| 1.7688 |
| H11 |
2.1827 |
2.8233 |
1.0967 |
2.5277 |
3.0812 |
3.8285 |
1.7702 |
2.6472 |
3.1837 |
1.7688 |
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Maximum atom distance is 4.3533Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.983 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.566 |
|
C1 |
C2 |
H8 |
111.105 |
|
C1 |
C2 |
H9 |
111.105 |
|
C1 |
C3 |
H7 |
111.566 |
|
C1 |
C3 |
H10 |
111.105 |
|
C1 |
C3 |
H11 |
111.105 |
|
C2 |
C1 |
H4 |
109.381 |
|
C2 |
C1 |
H5 |
109.381 |
|
C3 |
C1 |
H4 |
109.381 |
|
C3 |
C1 |
H5 |
109.381 |
|
H4 |
C1 |
H5 |
106.100 |
|
H6 |
C2 |
H8 |
107.694 |
|
H6 |
C2 |
H9 |
107.694 |
|
H7 |
C3 |
H10 |
107.694 |
|
H7 |
C3 |
H11 |
107.694 |
|
H8 |
C2 |
H9 |
107.489 |
|
H10 |
C3 |
H11 |
107.489 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.