|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H6N+ (Pyridinium)
1A1 C2V
1910171554
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1 INChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-O
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2926 |
|
1.2926 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1715 |
0.6577 |
|
0.6577 |
1.1715 |
0.0000 |
| C3 |
0.0000 |
-1.1715 |
0.6577 |
|
0.6577 |
-1.1715 |
0.0000 |
| C4 |
0.0000 |
1.2023 |
-0.7073 |
|
-0.7073 |
1.2023 |
0.0000 |
| C5 |
0.0000 |
-1.2023 |
-0.7073 |
|
-0.7073 |
-1.2023 |
0.0000 |
| C6 |
0.0000 |
0.0000 |
-1.3960 |
|
-1.3960 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
0.0000 |
2.2900 |
|
2.2900 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.0502 |
1.2690 |
|
1.2690 |
2.0502 |
0.0000 |
| H9 |
0.0000 |
-2.0502 |
1.2690 |
|
1.2690 |
-2.0502 |
0.0000 |
| H10 |
0.0000 |
2.1420 |
-1.2187 |
|
-1.2187 |
2.1420 |
0.0000 |
| H11 |
0.0000 |
-2.1420 |
-1.2187 |
|
-1.2187 |
-2.1420 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-2.4684 |
|
-2.4684 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.3325 |
1.3325 |
2.3335 |
2.3335 |
2.6886 |
0.9974 |
2.0503 |
2.0503 |
3.3008 |
3.3008 |
3.7610 |
| C2 |
1.3325 |
| 2.3429 |
1.3653 |
2.7382 |
2.3643 |
2.0092 |
1.0705 |
3.2791 |
2.1126 |
3.8079 |
3.3383 |
| C3 |
1.3325 |
2.3429 |
| 2.7382 |
1.3653 |
2.3643 |
2.0092 |
3.2791 |
1.0705 |
3.8079 |
2.1126 |
3.3383 |
| C4 |
2.3335 |
1.3653 |
2.7382 |
| 2.4047 |
1.3856 |
3.2295 |
2.1505 |
3.8059 |
1.0699 |
3.3832 |
2.1324 |
| C5 |
2.3335 |
2.7382 |
1.3653 |
2.4047 |
|
1.3856 |
3.2295 |
3.8059 |
2.1505 |
3.3832 |
1.0699 |
2.1324 |
| C6 |
2.6886 |
2.3643 |
2.3643 |
1.3856 |
1.3856 |
| 3.6860 |
3.3624 |
3.3624 |
2.1493 |
2.1493 |
1.0724 |
| H7 |
0.9974 |
2.0092 |
2.0092 |
3.2295 |
3.2295 |
3.6860 |
| 2.2904 |
2.2904 |
4.1109 |
4.1109 |
4.7584 |
| H8 |
2.0503 |
1.0705 |
3.2791 |
2.1505 |
3.8059 |
3.3624 |
2.2904 |
| 4.1004 |
2.4895 |
4.8748 |
4.2628 |
| H9 |
2.0503 |
3.2791 |
1.0705 |
3.8059 |
2.1505 |
3.3624 |
2.2904 |
4.1004 |
| 4.8748 |
2.4895 |
4.2628 |
| H10 |
3.3008 |
2.1126 |
3.8079 |
1.0699 |
3.3832 |
2.1493 |
4.1109 |
2.4895 |
4.8748 |
| 4.2841 |
2.4799 |
| H11 |
3.3008 |
3.8079 |
2.1126 |
3.3832 |
1.0699 |
2.1493 |
4.1109 |
4.8748 |
2.4895 |
4.2841 |
| 2.4799 |
| H12 |
3.7610 |
3.3383 |
3.3383 |
2.1324 |
2.1324 |
1.0724 |
4.7584 |
4.2628 |
4.2628 |
2.4799 |
2.4799 |
|
Maximum atom distance is 4.8748Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
119.754 |
|
N1 |
C3 |
C5 |
119.754 |
|
C2 |
N1 |
C3 |
123.084 |
|
C2 |
C4 |
C6 |
118.509 |
|
C3 |
C5 |
C6 |
118.509 |
|
C4 |
C6 |
C5 |
120.391 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
116.716 |
|
N1 |
C3 |
H9 |
116.716 |
|
C2 |
N1 |
H7 |
118.458 |
|
C2 |
C4 |
H10 |
119.855 |
|
C3 |
N1 |
H7 |
118.458 |
|
C3 |
C5 |
H11 |
119.855 |
|
C4 |
C2 |
H8 |
123.531 |
|
C4 |
C6 |
H12 |
119.804 |
|
C5 |
C3 |
H9 |
123.531 |
|
C5 |
C6 |
H12 |
119.804 |
|
C6 |
C4 |
H10 |
121.636 |
|
C6 |
C5 |
H11 |
121.636 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.