|
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 C2H2N4 (sym-tetrazine)
1Ag D2H
1910171554
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H INChIKey=HTJMXYRLEDBSLT-UHFFFAOYSA-N
CCD/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2655 |
|
1.2655 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2655 |
|
-1.2655 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1970 |
0.6620 |
|
0.6620 |
0.0000 |
1.1970 |
| N4 |
0.0000 |
-1.1970 |
0.6620 |
|
0.6620 |
0.0000 |
-1.1970 |
| N5 |
0.0000 |
-1.1970 |
-0.6620 |
|
-0.6620 |
0.0000 |
-1.1970 |
| N6 |
0.0000 |
1.1970 |
-0.6620 |
|
-0.6620 |
0.0000 |
1.1970 |
| H7 |
0.0000 |
0.0000 |
2.3449 |
|
2.3449 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
-2.3449 |
|
-2.3449 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
| 2.5309 |
1.3405 |
1.3405 |
2.2689 |
2.2689 |
1.0795 |
3.6104 |
| C2 |
2.5309 |
| 2.2689 |
2.2689 |
1.3405 |
1.3405 |
3.6104 |
1.0795 |
| N3 |
1.3405 |
2.2689 |
| 2.3941 |
2.7358 |
1.3240 |
2.0652 |
3.2365 |
| N4 |
1.3405 |
2.2689 |
2.3941 |
|
1.3240 |
2.7358 |
2.0652 |
3.2365 |
| N5 |
2.2689 |
1.3405 |
2.7358 |
1.3240 |
| 2.3941 |
3.2365 |
2.0652 |
| N6 |
2.2689 |
1.3405 |
1.3240 |
2.7358 |
2.3941 |
| 3.2365 |
2.0652 |
| H7 |
1.0795 |
3.6104 |
2.0652 |
2.0652 |
3.2365 |
3.2365 |
| 4.6899 |
| H8 |
3.6104 |
1.0795 |
3.2365 |
3.2365 |
2.0652 |
2.0652 |
4.6899 |
|
Maximum atom distance is 4.6899Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
N6 |
116.754 |
|
C1 |
N4 |
N5 |
116.754 |
|
C2 |
N5 |
N4 |
116.754 |
|
C2 |
N6 |
N3 |
116.754 |
|
N3 |
C1 |
N4 |
126.493 |
|
N5 |
C2 |
N6 |
126.493 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
H7 |
116.754 |
|
N4 |
C1 |
H7 |
116.754 |
|
N5 |
C2 |
H8 |
116.754 |
|
N6 |
C2 |
H8 |
116.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.