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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 C5H5N (Pyridine)
1A1 C2V
1910171554
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H INChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N
MP2/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.4280 |
|
1.4280 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3918 |
|
-1.3918 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1433 |
0.7228 |
|
0.7228 |
1.1433 |
0.0000 |
| C4 |
0.0000 |
-1.1433 |
0.7228 |
|
0.7228 |
-1.1433 |
0.0000 |
| C5 |
0.0000 |
1.1980 |
-0.6744 |
|
-0.6744 |
1.1980 |
0.0000 |
| C6 |
0.0000 |
-1.1980 |
-0.6744 |
|
-0.6744 |
-1.1980 |
0.0000 |
| H7 |
0.0000 |
0.0000 |
-2.4782 |
|
-2.4782 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.0608 |
1.3080 |
|
1.3080 |
2.0608 |
0.0000 |
| H9 |
0.0000 |
-2.0608 |
1.3080 |
|
1.3080 |
-2.0608 |
0.0000 |
| H10 |
0.0000 |
2.1578 |
-1.1820 |
|
-1.1820 |
2.1578 |
0.0000 |
| H11 |
0.0000 |
-2.1578 |
-1.1820 |
|
-1.1820 |
-2.1578 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
| 2.8197 |
1.3433 |
1.3433 |
2.4198 |
2.4198 |
3.9061 |
2.0643 |
2.0643 |
3.3865 |
3.3865 |
| C2 |
2.8197 |
| 2.4039 |
2.4039 |
1.3964 |
1.3964 |
1.0864 |
3.3964 |
3.3964 |
2.1680 |
2.1680 |
| C3 |
1.3433 |
2.4039 |
| 2.2866 |
1.3983 |
2.7266 |
3.3990 |
1.0882 |
3.2571 |
2.1582 |
3.8113 |
| C4 |
1.3433 |
2.4039 |
2.2866 |
| 2.7266 |
1.3983 |
3.3990 |
3.2571 |
1.0882 |
3.8113 |
2.1582 |
| C5 |
2.4198 |
1.3964 |
1.3983 |
2.7266 |
| 2.3961 |
2.1653 |
2.1621 |
3.8145 |
1.0858 |
3.3941 |
| C6 |
2.4198 |
1.3964 |
2.7266 |
1.3983 |
2.3961 |
| 2.1653 |
3.8145 |
2.1621 |
3.3941 |
1.0858 |
| H7 |
3.9061 |
1.0864 |
3.3990 |
3.3990 |
2.1653 |
2.1653 |
| 4.3107 |
4.3107 |
2.5172 |
2.5172 |
| H8 |
2.0643 |
3.3964 |
1.0882 |
3.2571 |
2.1621 |
3.8145 |
4.3107 |
| 4.1216 |
2.4920 |
4.8987 |
| H9 |
2.0643 |
3.3964 |
3.2571 |
1.0882 |
3.8145 |
2.1621 |
4.3107 |
4.1216 |
| 4.8987 |
2.4920 |
| H10 |
3.3865 |
2.1680 |
2.1582 |
3.8113 |
1.0858 |
3.3941 |
2.5172 |
2.4920 |
4.8987 |
| 4.3157 |
| H11 |
3.3865 |
2.1680 |
3.8113 |
2.1582 |
3.3941 |
1.0858 |
2.5172 |
4.8987 |
2.4920 |
4.3157 |
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Maximum atom distance is 4.8987Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
123.909 |
|
N1 |
C4 |
C6 |
123.909 |
|
C2 |
C5 |
C3 |
118.667 |
|
C2 |
C6 |
C4 |
118.667 |
|
C3 |
N1 |
C4 |
116.669 |
|
C5 |
C2 |
C6 |
118.178 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H8 |
115.803 |
|
N1 |
C4 |
H9 |
115.803 |
|
C2 |
C5 |
H10 |
121.216 |
|
C2 |
C6 |
H11 |
121.216 |
|
C3 |
C5 |
H10 |
120.117 |
|
C4 |
C6 |
H11 |
120.117 |
|
C5 |
C2 |
H7 |
120.911 |
|
C5 |
C3 |
H8 |
120.288 |
|
C6 |
C2 |
H7 |
120.911 |
|
C6 |
C4 |
H9 |
120.288 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.