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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
CID/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 |
1.3973 |
|
1.3973 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.3973 |
|
-1.3973 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1253 |
0.6938 |
|
0.6938 |
1.1253 |
0.0000 |
| C4 |
0.0000 |
-1.1253 |
0.6938 |
|
0.6938 |
-1.1253 |
0.0000 |
| C5 |
0.0000 |
-1.1253 |
-0.6938 |
|
-0.6938 |
-1.1253 |
0.0000 |
| C6 |
0.0000 |
1.1253 |
-0.6938 |
|
-0.6938 |
1.1253 |
0.0000 |
| H7 |
0.0000 |
2.0521 |
1.2490 |
|
1.2490 |
2.0521 |
0.0000 |
| H8 |
0.0000 |
-2.0521 |
1.2490 |
|
1.2490 |
-2.0521 |
0.0000 |
| H9 |
0.0000 |
-2.0521 |
-1.2490 |
|
-1.2490 |
-2.0521 |
0.0000 |
| H10 |
0.0000 |
2.0521 |
-1.2490 |
|
-1.2490 |
2.0521 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
| 2.7947 |
1.3271 |
1.3271 |
2.3747 |
2.3747 |
2.0575 |
2.0575 |
3.3488 |
3.3488 |
| N2 |
2.7947 |
| 2.3747 |
2.3747 |
1.3271 |
1.3271 |
3.3488 |
3.3488 |
2.0575 |
2.0575 |
| C3 |
1.3271 |
2.3747 |
| 2.2505 |
2.6439 |
1.3876 |
1.0804 |
3.2256 |
3.7243 |
2.1526 |
| C4 |
1.3271 |
2.3747 |
2.2505 |
|
1.3876 |
2.6439 |
3.2256 |
1.0804 |
2.1526 |
3.7243 |
| C5 |
2.3747 |
1.3271 |
2.6439 |
1.3876 |
| 2.2505 |
3.7243 |
2.1526 |
1.0804 |
3.2256 |
| C6 |
2.3747 |
1.3271 |
1.3876 |
2.6439 |
2.2505 |
| 2.1526 |
3.7243 |
3.2256 |
1.0804 |
| H7 |
2.0575 |
3.3488 |
1.0804 |
3.2256 |
3.7243 |
2.1526 |
| 4.1043 |
4.8047 |
2.4980 |
| H8 |
2.0575 |
3.3488 |
3.2256 |
1.0804 |
2.1526 |
3.7243 |
4.1043 |
| 2.4980 |
4.8047 |
| H9 |
3.3488 |
2.0575 |
3.7243 |
2.1526 |
1.0804 |
3.2256 |
4.8047 |
2.4980 |
| 4.1043 |
| H10 |
3.3488 |
2.0575 |
2.1526 |
3.7243 |
3.2256 |
1.0804 |
2.4980 |
4.8047 |
4.1043 |
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Maximum atom distance is 4.8047Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
122.015 |
|
N1 |
C4 |
C5 |
122.015 |
|
N2 |
C5 |
C4 |
122.015 |
|
N2 |
C6 |
C3 |
122.015 |
|
C3 |
N1 |
C4 |
115.971 |
|
C5 |
N2 |
C6 |
115.971 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
117.064 |
|
N1 |
C4 |
H8 |
117.064 |
|
N2 |
C5 |
H9 |
117.064 |
|
N2 |
C6 |
H10 |
117.064 |
|
C3 |
C6 |
H10 |
120.921 |
|
C4 |
C5 |
H9 |
120.921 |
|
C5 |
C4 |
H8 |
120.921 |
|
C6 |
C3 |
H7 |
120.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.