|
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 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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1402 |
-0.0651 |
0.0000 |
|
0.0282 |
-1.1417 |
0.0000 |
| C2 |
0.0000 |
0.5973 |
0.0000 |
|
0.5953 |
0.0488 |
0.0000 |
| C3 |
0.1697 |
2.0709 |
0.0000 |
|
2.0501 |
0.3383 |
0.0000 |
| H4 |
0.7166 |
2.4085 |
0.8892 |
|
2.3419 |
0.9110 |
0.8892 |
| H5 |
0.7166 |
2.4085 |
-0.8892 |
|
2.3419 |
0.9110 |
-0.8892 |
| H6 |
-0.8202 |
2.5343 |
0.0000 |
|
2.5928 |
-0.6104 |
0.0000 |
| N7 |
0.9884 |
-0.3173 |
0.0000 |
|
-0.3970 |
0.9591 |
0.0000 |
| N8 |
0.4543 |
-1.5481 |
0.0000 |
|
-1.5800 |
0.3263 |
0.0000 |
| N9 |
-0.8198 |
-1.3783 |
0.0000 |
|
-1.3067 |
-0.9297 |
0.0000 |
| H10 |
1.9901 |
-0.1988 |
0.0000 |
|
-0.3608 |
1.9672 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3186 |
2.5057 |
3.2182 |
3.2182 |
2.6191 |
2.1434 |
2.1775 |
1.3517 |
3.1331 |
| C2 |
1.3186 |
|
1.4833 |
2.1412 |
2.1412 |
2.1035 |
1.3466 |
2.1930 |
2.1389 |
2.1434 |
| C3 |
2.5057 |
1.4833 |
|
1.0971 |
1.0971 |
1.0930 |
2.5246 |
3.6302 |
3.5883 |
2.9095 |
| H4 |
3.2182 |
2.1412 |
1.0971 |
| 1.7783 |
1.7799 |
2.8800 |
4.0637 |
4.1822 |
3.0349 |
| H5 |
3.2182 |
2.1412 |
1.0971 |
1.7783 |
| 1.7799 |
2.8800 |
4.0637 |
4.1822 |
3.0349 |
| H6 |
2.6191 |
2.1035 |
1.0930 |
1.7799 |
1.7799 |
| 3.3767 |
4.2767 |
3.9126 |
3.9201 |
| N7 |
2.1434 |
1.3466 |
2.5246 |
2.8800 |
2.8800 |
3.3767 |
|
1.3417 |
2.0965 |
1.0087 |
| N8 |
2.1775 |
2.1930 |
3.6302 |
4.0637 |
4.0637 |
4.2767 |
1.3417 |
|
1.2853 |
2.0443 |
| N9 |
1.3517 |
2.1389 |
3.5883 |
4.1822 |
4.1822 |
3.9126 |
2.0965 |
1.2853 |
| 3.0474 |
| H10 |
3.1331 |
2.1434 |
2.9095 |
3.0349 |
3.0349 |
3.9201 |
1.0087 |
2.0443 |
3.0474 |
|
Maximum atom distance is 4.2767Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.725 |
|
N1 |
C2 |
N7 |
107.065 |
|
N1 |
N9 |
N8 |
111.303 |
|
C2 |
N1 |
N9 |
106.445 |
|
C2 |
N7 |
N8 |
109.322 |
|
C3 |
C2 |
N7 |
126.210 |
|
N7 |
N8 |
N9 |
105.866 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.268 |
|
C2 |
C3 |
H5 |
111.268 |
|
C2 |
C3 |
H6 |
108.516 |
|
C2 |
N7 |
H10 |
130.477 |
|
H4 |
C3 |
H5 |
108.280 |
|
H4 |
C3 |
H6 |
108.723 |
|
H5 |
C3 |
H6 |
108.723 |
|
N8 |
N7 |
H10 |
120.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.