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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
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1363 |
-0.0642 |
0.0000 |
|
0.0404 |
-1.1374 |
0.0000 |
| C2 |
0.0000 |
0.5952 |
0.0000 |
|
0.5927 |
0.0547 |
0.0000 |
| C3 |
0.1690 |
2.0679 |
0.0000 |
|
2.0436 |
0.3581 |
0.0000 |
| H4 |
0.7116 |
2.4089 |
0.8850 |
|
2.3334 |
0.9297 |
0.8850 |
| H5 |
0.7116 |
2.4089 |
-0.8850 |
|
2.3334 |
0.9297 |
-0.8850 |
| H6 |
-0.8178 |
2.5277 |
0.0000 |
|
2.5921 |
-0.5823 |
0.0000 |
| N7 |
0.9861 |
-0.3173 |
0.0000 |
|
-0.4065 |
0.9528 |
0.0000 |
| N8 |
0.4531 |
-1.5471 |
0.0000 |
|
-1.5822 |
0.3091 |
0.0000 |
| N9 |
-0.8181 |
-1.3744 |
0.0000 |
|
-1.2935 |
-0.9408 |
0.0000 |
| H10 |
1.9873 |
-0.2025 |
0.0000 |
|
-0.3842 |
1.9603 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3138 |
2.4999 |
3.2116 |
3.2116 |
2.6114 |
2.1375 |
2.1737 |
1.3483 |
3.1267 |
| C2 |
1.3138 |
|
1.4823 |
2.1398 |
2.1398 |
2.0984 |
1.3436 |
2.1898 |
2.1328 |
2.1414 |
| C3 |
2.4999 |
1.4823 |
|
1.0927 |
1.0927 |
1.0887 |
2.5212 |
3.6261 |
3.5810 |
2.9088 |
| H4 |
3.2116 |
2.1398 |
1.0927 |
| 1.7699 |
1.7710 |
2.8794 |
4.0620 |
4.1757 |
3.0382 |
| H5 |
3.2116 |
2.1398 |
1.0927 |
1.7699 |
| 1.7710 |
2.8794 |
4.0620 |
4.1757 |
3.0382 |
| H6 |
2.6114 |
2.0984 |
1.0887 |
1.7710 |
1.7710 |
| 3.3687 |
4.2684 |
3.9021 |
3.9145 |
| N7 |
2.1375 |
1.3436 |
2.5212 |
2.8794 |
2.8794 |
3.3687 |
|
1.3404 |
2.0911 |
1.0077 |
| N8 |
2.1737 |
2.1898 |
3.6261 |
4.0620 |
4.0620 |
4.2684 |
1.3404 |
|
1.2829 |
2.0400 |
| N9 |
1.3483 |
2.1328 |
3.5810 |
4.1757 |
4.1757 |
3.9021 |
2.0911 |
1.2829 |
| 3.0403 |
| H10 |
3.1267 |
2.1414 |
2.9088 |
3.0382 |
3.0382 |
3.9145 |
1.0077 |
2.0400 |
3.0403 |
|
Maximum atom distance is 4.2684Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.675 |
|
N1 |
C2 |
N7 |
107.091 |
|
N1 |
N9 |
N8 |
111.387 |
|
C2 |
N1 |
N9 |
106.477 |
|
C2 |
N7 |
N8 |
109.346 |
|
C3 |
C2 |
N7 |
126.234 |
|
N7 |
N8 |
N9 |
105.698 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.513 |
|
C2 |
C3 |
H5 |
111.513 |
|
C2 |
C3 |
H6 |
108.438 |
|
C2 |
N7 |
H10 |
130.683 |
|
H4 |
C3 |
H5 |
108.178 |
|
H4 |
C3 |
H6 |
108.558 |
|
H5 |
C3 |
H6 |
108.558 |
|
N8 |
N7 |
H10 |
119.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.