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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
mPW1PW91/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.4046 |
|
1.4046 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.4046 |
|
-1.4046 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1285 |
0.6965 |
|
0.6965 |
1.1285 |
0.0000 |
| C4 |
0.0000 |
-1.1285 |
0.6965 |
|
0.6965 |
-1.1285 |
0.0000 |
| C5 |
0.0000 |
-1.1285 |
-0.6965 |
|
-0.6965 |
-1.1285 |
0.0000 |
| C6 |
0.0000 |
1.1285 |
-0.6965 |
|
-0.6965 |
1.1285 |
0.0000 |
| H7 |
0.0000 |
2.0612 |
1.2547 |
|
1.2547 |
2.0612 |
0.0000 |
| H8 |
0.0000 |
-2.0612 |
1.2547 |
|
1.2547 |
-2.0612 |
0.0000 |
| H9 |
0.0000 |
-2.0612 |
-1.2547 |
|
-1.2547 |
-2.0612 |
0.0000 |
| H10 |
0.0000 |
2.0612 |
-1.2547 |
|
-1.2547 |
2.0612 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
| 2.8093 |
1.3323 |
1.3323 |
2.3850 |
2.3850 |
2.0667 |
2.0667 |
3.3646 |
3.3646 |
| N2 |
2.8093 |
| 2.3850 |
2.3850 |
1.3323 |
1.3323 |
3.3646 |
3.3646 |
2.0667 |
2.0667 |
| C3 |
1.3323 |
2.3850 |
| 2.2570 |
2.6523 |
1.3930 |
1.0869 |
3.2382 |
3.7392 |
2.1626 |
| C4 |
1.3323 |
2.3850 |
2.2570 |
|
1.3930 |
2.6523 |
3.2382 |
1.0869 |
2.1626 |
3.7392 |
| C5 |
2.3850 |
1.3323 |
2.6523 |
1.3930 |
| 2.2570 |
3.7392 |
2.1626 |
1.0869 |
3.2382 |
| C6 |
2.3850 |
1.3323 |
1.3930 |
2.6523 |
2.2570 |
| 2.1626 |
3.7392 |
3.2382 |
1.0869 |
| H7 |
2.0667 |
3.3646 |
1.0869 |
3.2382 |
3.7392 |
2.1626 |
| 4.1224 |
4.8261 |
2.5093 |
| H8 |
2.0667 |
3.3646 |
3.2382 |
1.0869 |
2.1626 |
3.7392 |
4.1224 |
| 2.5093 |
4.8261 |
| H9 |
3.3646 |
2.0667 |
3.7392 |
2.1626 |
1.0869 |
3.2382 |
4.8261 |
2.5093 |
| 4.1224 |
| H10 |
3.3646 |
2.0667 |
2.1626 |
3.7392 |
3.2382 |
1.0869 |
2.5093 |
4.8261 |
4.1224 |
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Maximum atom distance is 4.8261Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
122.108 |
|
N1 |
C4 |
C5 |
122.108 |
|
N2 |
C5 |
C4 |
122.108 |
|
N2 |
C6 |
C3 |
122.108 |
|
C3 |
N1 |
C4 |
115.783 |
|
C5 |
N2 |
C6 |
115.783 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
116.994 |
|
N1 |
C4 |
H8 |
116.994 |
|
N2 |
C5 |
H9 |
116.994 |
|
N2 |
C6 |
H10 |
116.994 |
|
C3 |
C6 |
H10 |
120.897 |
|
C4 |
C5 |
H9 |
120.897 |
|
C5 |
C4 |
H8 |
120.897 |
|
C6 |
C3 |
H7 |
120.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.