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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1848 |
-0.0462 |
0.0000 |
|
0.1043 |
-1.1811 |
0.0000 |
| C2 |
0.0000 |
0.5629 |
0.0000 |
|
0.5584 |
0.0713 |
0.0000 |
| C3 |
0.2525 |
2.0549 |
0.0000 |
|
2.0064 |
0.5108 |
0.0000 |
| H4 |
0.8192 |
2.3617 |
0.8958 |
|
2.2389 |
1.1118 |
0.8958 |
| H5 |
0.8192 |
2.3617 |
-0.8958 |
|
2.2389 |
1.1118 |
-0.8958 |
| H6 |
-0.7186 |
2.5708 |
0.0000 |
|
2.6411 |
-0.3871 |
0.0000 |
| N7 |
0.9635 |
-0.4041 |
0.0000 |
|
-0.5229 |
0.9045 |
0.0000 |
| N8 |
0.3617 |
-1.6355 |
0.0000 |
|
-1.6681 |
0.1516 |
0.0000 |
| N9 |
-0.9223 |
-1.4000 |
0.0000 |
|
-1.2719 |
-1.0922 |
0.0000 |
| H10 |
1.9798 |
-0.3367 |
0.0000 |
|
-0.5848 |
1.9212 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3322 |
2.5457 |
3.2583 |
3.2583 |
2.6582 |
2.1778 |
2.2175 |
1.3790 |
3.1779 |
| C2 |
1.3322 |
|
1.5132 |
2.1701 |
2.1701 |
2.1326 |
1.3651 |
2.2279 |
2.1688 |
2.1746 |
| C3 |
2.5457 |
1.5132 |
|
1.1035 |
1.1035 |
1.0996 |
2.5598 |
3.6920 |
3.6492 |
2.9502 |
| H4 |
3.2583 |
2.1701 |
1.1035 |
| 1.7916 |
1.7919 |
2.9109 |
4.1218 |
4.2410 |
3.0710 |
| H5 |
3.2583 |
2.1701 |
1.1035 |
1.7916 |
| 1.7919 |
2.9109 |
4.1218 |
4.2410 |
3.0710 |
| H6 |
2.6582 |
2.1326 |
1.0996 |
1.7919 |
1.7919 |
| 3.4176 |
4.3428 |
3.9761 |
3.9668 |
| N7 |
2.1778 |
1.3651 |
2.5598 |
2.9109 |
2.9109 |
3.4176 |
|
1.3705 |
2.1326 |
1.0186 |
| N8 |
2.2175 |
2.2279 |
3.6920 |
4.1218 |
4.1218 |
4.3428 |
1.3705 |
|
1.3054 |
2.0748 |
| N9 |
1.3790 |
2.1688 |
3.6492 |
4.2410 |
4.2410 |
3.9761 |
2.1326 |
1.3054 |
| 3.0908 |
| H10 |
3.1779 |
2.1746 |
2.9502 |
3.0710 |
3.0710 |
3.9668 |
1.0186 |
2.0748 |
3.0908 |
|
Maximum atom distance is 4.3428Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.814 |
|
N1 |
C2 |
N7 |
107.683 |
|
N1 |
N9 |
N8 |
111.361 |
|
C2 |
N1 |
N9 |
106.238 |
|
C2 |
N7 |
N8 |
109.064 |
|
C3 |
C2 |
N7 |
125.503 |
|
N7 |
N8 |
N9 |
105.654 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.089 |
|
C2 |
C3 |
H5 |
111.089 |
|
C2 |
C3 |
H6 |
108.375 |
|
C2 |
N7 |
H10 |
131.096 |
|
H4 |
C3 |
H5 |
108.537 |
|
H4 |
C3 |
H6 |
108.850 |
|
H5 |
C3 |
H6 |
108.850 |
|
N8 |
N7 |
H10 |
119.840 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.