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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
mPW1PW91/6-31+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 |
1.2609 |
|
1.2609 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2609 |
|
-1.2609 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1899 |
0.6572 |
|
0.6572 |
0.0000 |
1.1899 |
| N4 |
0.0000 |
-1.1899 |
0.6572 |
|
0.6572 |
0.0000 |
-1.1899 |
| N5 |
0.0000 |
-1.1899 |
-0.6572 |
|
-0.6572 |
0.0000 |
-1.1899 |
| N6 |
0.0000 |
1.1899 |
-0.6572 |
|
-0.6572 |
0.0000 |
1.1899 |
| H7 |
0.0000 |
0.0000 |
2.3447 |
|
2.3447 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
-2.3447 |
|
-2.3447 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
| 2.5218 |
1.3342 |
1.3342 |
2.2572 |
2.2572 |
1.0838 |
3.6055 |
| C2 |
2.5218 |
| 2.2572 |
2.2572 |
1.3342 |
1.3342 |
3.6055 |
1.0838 |
| N3 |
1.3342 |
2.2572 |
| 2.3797 |
2.7186 |
1.3144 |
2.0648 |
3.2291 |
| N4 |
1.3342 |
2.2572 |
2.3797 |
|
1.3144 |
2.7186 |
2.0648 |
3.2291 |
| N5 |
2.2572 |
1.3342 |
2.7186 |
1.3144 |
| 2.3797 |
3.2291 |
2.0648 |
| N6 |
2.2572 |
1.3342 |
1.3144 |
2.7186 |
2.3797 |
| 3.2291 |
2.0648 |
| H7 |
1.0838 |
3.6055 |
2.0648 |
2.0648 |
3.2291 |
3.2291 |
| 4.6893 |
| H8 |
3.6055 |
1.0838 |
3.2291 |
3.2291 |
2.0648 |
2.0648 |
4.6893 |
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Maximum atom distance is 4.6893Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
N6 |
116.901 |
|
C1 |
N4 |
N5 |
116.901 |
|
C2 |
N5 |
N4 |
116.901 |
|
C2 |
N6 |
N3 |
116.901 |
|
N3 |
C1 |
N4 |
126.198 |
|
N5 |
C2 |
N6 |
126.198 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
H7 |
116.901 |
|
N4 |
C1 |
H7 |
116.901 |
|
N5 |
C2 |
H8 |
116.901 |
|
N6 |
C2 |
H8 |
116.901 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.