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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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Geometry for C2H2N4 (sym-tetrazine)
1Ag D2H
1910171554
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H INChIKey=HTJMXYRLEDBSLT-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3047 |
|
1.3047 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3047 |
|
-1.3047 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.2244 |
0.6869 |
|
0.6869 |
0.0000 |
1.2244 |
| N4 |
0.0000 |
-1.2244 |
0.6869 |
|
0.6869 |
0.0000 |
-1.2244 |
| N5 |
0.0000 |
-1.2244 |
-0.6869 |
|
-0.6869 |
0.0000 |
-1.2244 |
| N6 |
0.0000 |
1.2244 |
-0.6869 |
|
-0.6869 |
0.0000 |
1.2244 |
| H7 |
0.0000 |
0.0000 |
2.3881 |
|
2.3881 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
-2.3881 |
|
-2.3881 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
| 2.6094 |
1.3715 |
1.3715 |
2.3378 |
2.3378 |
1.0834 |
3.6928 |
| C2 |
2.6094 |
| 2.3378 |
2.3378 |
1.3715 |
1.3715 |
3.6928 |
1.0834 |
| N3 |
1.3715 |
2.3378 |
| 2.4488 |
2.8078 |
1.3737 |
2.0960 |
3.3098 |
| N4 |
1.3715 |
2.3378 |
2.4488 |
|
1.3737 |
2.8078 |
2.0960 |
3.3098 |
| N5 |
2.3378 |
1.3715 |
2.8078 |
1.3737 |
| 2.4488 |
3.3098 |
2.0960 |
| N6 |
2.3378 |
1.3715 |
1.3737 |
2.8078 |
2.4488 |
| 3.3098 |
2.0960 |
| H7 |
1.0834 |
3.6928 |
2.0960 |
2.0960 |
3.3098 |
3.3098 |
| 4.7762 |
| H8 |
3.6928 |
1.0834 |
3.3098 |
3.3098 |
2.0960 |
2.0960 |
4.7762 |
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Maximum atom distance is 4.7762Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
N6 |
116.775 |
|
C1 |
N4 |
N5 |
116.775 |
|
C2 |
N5 |
N4 |
116.775 |
|
C2 |
N6 |
N3 |
116.775 |
|
N3 |
C1 |
N4 |
126.449 |
|
N5 |
C2 |
N6 |
126.449 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
H7 |
116.775 |
|
N4 |
C1 |
H7 |
116.775 |
|
N5 |
C2 |
H8 |
116.775 |
|
N6 |
C2 |
H8 |
116.775 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.