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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 C2H4N4 (1H-Tetrazole, 5-methyl-)
1A' C1
1910171554
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) INChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1468 |
-0.0548 |
0.0000 |
|
-0.1597 |
-1.1369 |
0.0000 |
| C2 |
0.0000 |
0.5991 |
0.0000 |
|
0.5966 |
-0.0549 |
0.0000 |
| C3 |
0.1861 |
2.0781 |
0.0000 |
|
2.0864 |
-0.0052 |
0.0000 |
| H4 |
0.7352 |
2.4095 |
0.8858 |
|
2.4667 |
0.5113 |
0.8858 |
| H5 |
0.7352 |
2.4095 |
-0.8858 |
|
2.4667 |
0.5113 |
-0.8858 |
| H6 |
-0.7950 |
2.5520 |
0.0000 |
|
2.4684 |
-1.0255 |
0.0000 |
| N7 |
0.9931 |
-0.3217 |
0.0000 |
|
-0.2293 |
1.0184 |
0.0000 |
| N8 |
0.4435 |
-1.5586 |
0.0000 |
|
-1.5114 |
0.5845 |
0.0000 |
| N9 |
-0.8311 |
-1.3825 |
0.0000 |
|
-1.4528 |
-0.7009 |
0.0000 |
| H10 |
1.9973 |
-0.2112 |
0.0000 |
|
-0.0273 |
2.0082 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3201 |
2.5151 |
3.2248 |
3.2248 |
2.6304 |
2.1564 |
2.1887 |
1.3647 |
3.1479 |
| C2 |
1.3201 |
|
1.4906 |
2.1454 |
2.1454 |
2.1085 |
1.3543 |
2.2029 |
2.1488 |
2.1554 |
| C3 |
2.5151 |
1.4906 |
|
1.0936 |
1.0936 |
1.0895 |
2.5318 |
3.6458 |
3.6069 |
2.9191 |
| H4 |
3.2248 |
2.1454 |
1.0936 |
| 1.7715 |
1.7738 |
2.8828 |
4.0762 |
4.1973 |
3.0407 |
| H5 |
3.2248 |
2.1454 |
1.0936 |
1.7715 |
| 1.7738 |
2.8828 |
4.0762 |
4.1973 |
3.0407 |
| H6 |
2.6304 |
2.1085 |
1.0895 |
1.7738 |
1.7738 |
| 3.3845 |
4.2931 |
3.9346 |
3.9284 |
| N7 |
2.1564 |
1.3543 |
2.5318 |
2.8828 |
2.8828 |
3.3845 |
|
1.3535 |
2.1102 |
1.0103 |
| N8 |
2.1887 |
2.2029 |
3.6458 |
4.0762 |
4.0762 |
4.2931 |
1.3535 |
|
1.2867 |
2.0566 |
| N9 |
1.3647 |
2.1488 |
3.6069 |
4.1973 |
4.1973 |
3.9346 |
2.1102 |
1.2867 |
| 3.0613 |
| H10 |
3.1479 |
2.1554 |
2.9191 |
3.0407 |
3.0407 |
3.9284 |
1.0103 |
2.0566 |
3.0613 |
|
Maximum atom distance is 4.2931Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.865 |
|
N1 |
C2 |
N7 |
107.467 |
|
N1 |
N9 |
N8 |
111.242 |
|
C2 |
N1 |
N9 |
106.321 |
|
C2 |
N7 |
N8 |
108.882 |
|
C3 |
C2 |
N7 |
125.667 |
|
N7 |
N8 |
N9 |
106.087 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.307 |
|
C2 |
C3 |
H5 |
111.307 |
|
C2 |
C3 |
H6 |
108.614 |
|
C2 |
N7 |
H10 |
130.886 |
|
H4 |
C3 |
H5 |
108.182 |
|
H4 |
C3 |
H6 |
108.681 |
|
H5 |
C3 |
H6 |
108.681 |
|
N8 |
N7 |
H10 |
120.231 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.