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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
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1477 |
-0.0546 |
0.0000 |
|
0.0549 |
-1.1477 |
0.0000 |
| C2 |
0.0000 |
0.5969 |
0.0000 |
|
0.5942 |
0.0568 |
0.0000 |
| C3 |
0.1858 |
2.0700 |
0.0000 |
|
2.0429 |
0.3820 |
0.0000 |
| H4 |
0.7320 |
2.3972 |
0.8849 |
|
2.3167 |
0.9568 |
0.8849 |
| H5 |
0.7320 |
2.3972 |
-0.8849 |
|
2.3167 |
0.9568 |
-0.8849 |
| H6 |
-0.7937 |
2.5400 |
0.0000 |
|
2.6041 |
-0.5484 |
0.0000 |
| N7 |
0.9929 |
-0.3194 |
0.0000 |
|
-0.4124 |
0.9580 |
0.0000 |
| N8 |
0.4466 |
-1.5514 |
0.0000 |
|
-1.5869 |
0.2969 |
0.0000 |
| N9 |
-0.8318 |
-1.3788 |
0.0000 |
|
-1.2934 |
-0.9593 |
0.0000 |
| H10 |
1.9952 |
-0.2066 |
0.0000 |
|
-0.3956 |
1.9665 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3198 |
2.5084 |
3.2137 |
3.2137 |
2.6187 |
2.1570 |
2.1868 |
1.3614 |
3.1466 |
| C2 |
1.3198 |
|
1.4847 |
2.1354 |
2.1354 |
2.0990 |
1.3511 |
2.1943 |
2.1437 |
2.1509 |
| C3 |
2.5084 |
1.4847 |
|
1.0902 |
1.0902 |
1.0865 |
2.5220 |
3.6308 |
3.5958 |
2.9080 |
| H4 |
3.2137 |
2.1354 |
1.0902 |
| 1.7699 |
1.7696 |
2.8690 |
4.0566 |
4.1818 |
3.0263 |
| H5 |
3.2137 |
2.1354 |
1.0902 |
1.7699 |
| 1.7696 |
2.8690 |
4.0566 |
4.1818 |
3.0263 |
| H6 |
2.6187 |
2.0990 |
1.0865 |
1.7696 |
1.7696 |
| 3.3717 |
4.2753 |
3.9191 |
3.9144 |
| N7 |
2.1570 |
1.3511 |
2.5220 |
2.8690 |
2.8690 |
3.3717 |
|
1.3478 |
2.1100 |
1.0086 |
| N8 |
2.1868 |
2.1943 |
3.6308 |
4.0566 |
4.0566 |
4.2753 |
1.3478 |
|
1.2900 |
2.0511 |
| N9 |
1.3614 |
2.1437 |
3.5958 |
4.1818 |
4.1818 |
3.9191 |
2.1100 |
1.2900 |
| 3.0604 |
| H10 |
3.1466 |
2.1509 |
2.9080 |
3.0263 |
3.0263 |
3.9144 |
1.0086 |
2.0511 |
3.0604 |
|
Maximum atom distance is 4.2753Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.771 |
|
N1 |
C2 |
N7 |
107.717 |
|
N1 |
N9 |
N8 |
111.105 |
|
C2 |
N1 |
N9 |
106.164 |
|
C2 |
N7 |
N8 |
108.785 |
|
C3 |
C2 |
N7 |
125.511 |
|
N7 |
N8 |
N9 |
106.229 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.131 |
|
C2 |
C3 |
H5 |
111.131 |
|
C2 |
C3 |
H6 |
108.445 |
|
C2 |
N7 |
H10 |
130.879 |
|
H4 |
C3 |
H5 |
108.532 |
|
H4 |
C3 |
H6 |
108.773 |
|
H5 |
C3 |
H6 |
108.773 |
|
N8 |
N7 |
H10 |
120.336 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.