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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2026 |
-0.0475 |
0.0000 |
|
0.0553 |
-1.2023 |
0.0000 |
| C2 |
0.0000 |
0.6330 |
0.0000 |
|
0.6306 |
0.0540 |
0.0000 |
| C3 |
0.1756 |
2.1519 |
0.0000 |
|
2.1291 |
0.3586 |
0.0000 |
| H4 |
0.7249 |
2.4908 |
0.9026 |
|
2.4199 |
0.9348 |
0.9026 |
| H5 |
0.7249 |
2.4908 |
-0.9026 |
|
2.4199 |
0.9348 |
-0.9026 |
| H6 |
-0.8298 |
2.6131 |
0.0000 |
|
2.6743 |
-0.6039 |
0.0000 |
| N7 |
1.0367 |
-0.3097 |
0.0000 |
|
-0.3970 |
1.0065 |
0.0000 |
| N8 |
0.5150 |
-1.6302 |
0.0000 |
|
-1.6682 |
0.3740 |
0.0000 |
| N9 |
-0.8807 |
-1.4598 |
0.0000 |
|
-1.3794 |
-1.0021 |
0.0000 |
| H10 |
2.0481 |
-0.1737 |
0.0000 |
|
-0.3478 |
2.0258 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3818 |
2.5956 |
3.3126 |
3.3126 |
2.6865 |
2.2547 |
2.3356 |
1.4485 |
3.2532 |
| C2 |
1.3818 |
|
1.5291 |
2.1891 |
2.1891 |
2.1470 |
1.4012 |
2.3210 |
2.2705 |
2.2012 |
| C3 |
2.5956 |
1.5291 |
|
1.1096 |
1.1096 |
1.1061 |
2.6079 |
3.7974 |
3.7631 |
2.9857 |
| H4 |
3.3126 |
2.1891 |
1.1096 |
| 1.8052 |
1.8019 |
2.9588 |
4.2240 |
4.3590 |
3.1089 |
| H5 |
3.3126 |
2.1891 |
1.1096 |
1.8052 |
| 1.8019 |
2.9588 |
4.2240 |
4.3590 |
3.1089 |
| H6 |
2.6865 |
2.1470 |
1.1061 |
1.8019 |
1.8019 |
| 3.4679 |
4.4513 |
4.0732 |
4.0060 |
| N7 |
2.2547 |
1.4012 |
2.6079 |
2.9588 |
2.9588 |
3.4679 |
|
1.4199 |
2.2360 |
1.0205 |
| N8 |
2.3356 |
2.3210 |
3.7974 |
4.2240 |
4.2240 |
4.4513 |
1.4199 |
|
1.4061 |
2.1147 |
| N9 |
1.4485 |
2.2705 |
3.7631 |
4.3590 |
4.3590 |
4.0732 |
2.2360 |
1.4061 |
| 3.1988 |
| H10 |
3.2532 |
2.2012 |
2.9857 |
3.1089 |
3.1089 |
4.0060 |
1.0205 |
2.1147 |
3.1988 |
|
Maximum atom distance is 4.4513Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.095 |
|
N1 |
C2 |
N7 |
108.222 |
|
N1 |
N9 |
N8 |
109.802 |
|
C2 |
N1 |
N9 |
106.661 |
|
C2 |
N7 |
N8 |
110.717 |
|
C3 |
C2 |
N7 |
125.682 |
|
N7 |
N8 |
N9 |
104.598 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.116 |
|
C2 |
C3 |
H5 |
111.116 |
|
C2 |
C3 |
H6 |
108.043 |
|
C2 |
N7 |
H10 |
130.066 |
|
H4 |
C3 |
H5 |
108.865 |
|
H4 |
C3 |
H6 |
108.822 |
|
H5 |
C3 |
H6 |
108.822 |
|
N8 |
N7 |
H10 |
119.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.