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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 C4H4N2 (Pyrazine)
1Ag D2H
1910171554
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H INChIKey=KYQCOXFCLRTKLS-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.4049 |
|
1.4049 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.4049 |
|
-1.4049 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1296 |
0.6974 |
|
0.6974 |
1.1296 |
0.0000 |
| C4 |
0.0000 |
-1.1296 |
0.6974 |
|
0.6974 |
-1.1296 |
0.0000 |
| C5 |
0.0000 |
-1.1296 |
-0.6974 |
|
-0.6974 |
-1.1296 |
0.0000 |
| C6 |
0.0000 |
1.1296 |
-0.6974 |
|
-0.6974 |
1.1296 |
0.0000 |
| H7 |
0.0000 |
2.0633 |
1.2551 |
|
1.2551 |
2.0633 |
0.0000 |
| H8 |
0.0000 |
-2.0633 |
1.2551 |
|
1.2551 |
-2.0633 |
0.0000 |
| H9 |
0.0000 |
-2.0633 |
-1.2551 |
|
-1.2551 |
-2.0633 |
0.0000 |
| H10 |
0.0000 |
2.0633 |
-1.2551 |
|
-1.2551 |
2.0633 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
| 2.8098 |
1.3329 |
1.3329 |
2.3866 |
2.3866 |
2.0688 |
2.0688 |
3.3664 |
3.3664 |
| N2 |
2.8098 |
| 2.3866 |
2.3866 |
1.3329 |
1.3329 |
3.3664 |
3.3664 |
2.0688 |
2.0688 |
| C3 |
1.3329 |
2.3866 |
| 2.2593 |
2.6551 |
1.3948 |
1.0876 |
3.2413 |
3.7426 |
2.1642 |
| C4 |
1.3329 |
2.3866 |
2.2593 |
|
1.3948 |
2.6551 |
3.2413 |
1.0876 |
2.1642 |
3.7426 |
| C5 |
2.3866 |
1.3329 |
2.6551 |
1.3948 |
| 2.2593 |
3.7426 |
2.1642 |
1.0876 |
3.2413 |
| C6 |
2.3866 |
1.3329 |
1.3948 |
2.6551 |
2.2593 |
| 2.1642 |
3.7426 |
3.2413 |
1.0876 |
| H7 |
2.0688 |
3.3664 |
1.0876 |
3.2413 |
3.7426 |
2.1642 |
| 4.1267 |
4.8301 |
2.5101 |
| H8 |
2.0688 |
3.3664 |
3.2413 |
1.0876 |
2.1642 |
3.7426 |
4.1267 |
| 2.5101 |
4.8301 |
| H9 |
3.3664 |
2.0688 |
3.7426 |
2.1642 |
1.0876 |
3.2413 |
4.8301 |
2.5101 |
| 4.1267 |
| H10 |
3.3664 |
2.0688 |
2.1642 |
3.7426 |
3.2413 |
1.0876 |
2.5101 |
4.8301 |
4.1267 |
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Maximum atom distance is 4.8301Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
122.060 |
|
N1 |
C4 |
C5 |
122.060 |
|
N2 |
C5 |
C4 |
122.060 |
|
N2 |
C6 |
C3 |
122.060 |
|
C3 |
N1 |
C4 |
115.880 |
|
C5 |
N2 |
C6 |
115.880 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
117.091 |
|
N1 |
C4 |
H8 |
117.091 |
|
N2 |
C5 |
H9 |
117.091 |
|
N2 |
C6 |
H10 |
117.091 |
|
C3 |
C6 |
H10 |
120.849 |
|
C4 |
C5 |
H9 |
120.849 |
|
C5 |
C4 |
H8 |
120.849 |
|
C6 |
C3 |
H7 |
120.849 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.