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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
B3LYPultrafine/cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.3958 |
|
1.3958 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.3958 |
|
-1.3958 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1320 |
0.6964 |
|
0.6964 |
1.1320 |
0.0000 |
| C4 |
0.0000 |
-1.1320 |
0.6964 |
|
0.6964 |
-1.1320 |
0.0000 |
| C5 |
0.0000 |
-1.1320 |
-0.6964 |
|
-0.6964 |
-1.1320 |
0.0000 |
| C6 |
0.0000 |
1.1320 |
-0.6964 |
|
-0.6964 |
1.1320 |
0.0000 |
| H7 |
0.0000 |
2.0631 |
1.2521 |
|
1.2521 |
2.0631 |
0.0000 |
| H8 |
0.0000 |
-2.0631 |
1.2521 |
|
1.2521 |
-2.0631 |
0.0000 |
| H9 |
0.0000 |
-2.0631 |
-1.2521 |
|
-1.2521 |
-2.0631 |
0.0000 |
| H10 |
0.0000 |
2.0631 |
-1.2521 |
|
-1.2521 |
2.0631 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
| 2.7915 |
1.3306 |
1.3306 |
2.3787 |
2.3787 |
2.0681 |
2.0681 |
3.3567 |
3.3567 |
| N2 |
2.7915 |
| 2.3787 |
2.3787 |
1.3306 |
1.3306 |
3.3567 |
3.3567 |
2.0681 |
2.0681 |
| C3 |
1.3306 |
2.3787 |
| 2.2640 |
2.6581 |
1.3927 |
1.0843 |
3.2431 |
3.7423 |
2.1595 |
| C4 |
1.3306 |
2.3787 |
2.2640 |
|
1.3927 |
2.6581 |
3.2431 |
1.0843 |
2.1595 |
3.7423 |
| C5 |
2.3787 |
1.3306 |
2.6581 |
1.3927 |
| 2.2640 |
3.7423 |
2.1595 |
1.0843 |
3.2431 |
| C6 |
2.3787 |
1.3306 |
1.3927 |
2.6581 |
2.2640 |
| 2.1595 |
3.7423 |
3.2431 |
1.0843 |
| H7 |
2.0681 |
3.3567 |
1.0843 |
3.2431 |
3.7423 |
2.1595 |
| 4.1262 |
4.8266 |
2.5041 |
| H8 |
2.0681 |
3.3567 |
3.2431 |
1.0843 |
2.1595 |
3.7423 |
4.1262 |
| 2.5041 |
4.8266 |
| H9 |
3.3567 |
2.0681 |
3.7423 |
2.1595 |
1.0843 |
3.2431 |
4.8266 |
2.5041 |
| 4.1262 |
| H10 |
3.3567 |
2.0681 |
2.1595 |
3.7423 |
3.2431 |
1.0843 |
2.5041 |
4.8266 |
4.1262 |
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Maximum atom distance is 4.8266Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
121.710 |
|
N1 |
C4 |
C5 |
121.710 |
|
N2 |
C5 |
C4 |
121.710 |
|
N2 |
C6 |
C3 |
121.710 |
|
C3 |
N1 |
C4 |
116.580 |
|
C5 |
N2 |
C6 |
116.580 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
117.461 |
|
N1 |
C4 |
H8 |
117.461 |
|
N2 |
C5 |
H9 |
117.461 |
|
N2 |
C6 |
H10 |
117.461 |
|
C3 |
C6 |
H10 |
120.829 |
|
C4 |
C5 |
H9 |
120.829 |
|
C5 |
C4 |
H8 |
120.829 |
|
C6 |
C3 |
H7 |
120.829 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.