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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1450 |
-0.0578 |
0.0000 |
|
0.0567 |
-1.1451 |
0.0000 |
| C2 |
0.0000 |
0.5996 |
0.0000 |
|
0.5966 |
0.0598 |
0.0000 |
| C3 |
0.1775 |
2.0798 |
0.0000 |
|
2.0517 |
0.3841 |
0.0000 |
| H4 |
0.7252 |
2.4183 |
0.8868 |
|
2.3339 |
0.9628 |
0.8868 |
| H5 |
0.7252 |
2.4183 |
-0.8868 |
|
2.3339 |
0.9628 |
-0.8868 |
| H6 |
-0.8078 |
2.5495 |
0.0000 |
|
2.6174 |
-0.5494 |
0.0000 |
| N7 |
0.9924 |
-0.3190 |
0.0000 |
|
-0.4164 |
0.9556 |
0.0000 |
| N8 |
0.4512 |
-1.5612 |
0.0000 |
|
-1.5984 |
0.2932 |
0.0000 |
| N9 |
-0.8278 |
-1.3844 |
0.0000 |
|
-1.2949 |
-0.9618 |
0.0000 |
| H10 |
1.9968 |
-0.2058 |
0.0000 |
|
-0.4040 |
1.9663 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3203 |
2.5136 |
3.2273 |
3.2273 |
2.6290 |
2.1533 |
2.1928 |
1.3640 |
3.1453 |
| C2 |
1.3203 |
|
1.4908 |
2.1494 |
2.1494 |
2.1106 |
1.3523 |
2.2074 |
2.1498 |
2.1531 |
| C3 |
2.5136 |
1.4908 |
|
1.0959 |
1.0959 |
1.0915 |
2.5334 |
3.6513 |
3.6071 |
2.9213 |
| H4 |
3.2273 |
2.1494 |
1.0959 |
| 1.7736 |
1.7758 |
2.8897 |
4.0863 |
4.2023 |
3.0479 |
| H5 |
3.2273 |
2.1494 |
1.0959 |
1.7736 |
| 1.7758 |
2.8897 |
4.0863 |
4.2023 |
3.0479 |
| H6 |
2.6290 |
2.1106 |
1.0915 |
1.7758 |
1.7758 |
| 3.3865 |
4.2992 |
3.9340 |
3.9316 |
| N7 |
2.1533 |
1.3523 |
2.5334 |
2.8897 |
2.8897 |
3.3865 |
|
1.3550 |
2.1091 |
1.0107 |
| N8 |
2.1928 |
2.2074 |
3.6513 |
4.0863 |
4.0863 |
4.2992 |
1.3550 |
|
1.2911 |
2.0557 |
| N9 |
1.3640 |
2.1498 |
3.6071 |
4.2023 |
4.2023 |
3.9340 |
2.1091 |
1.2911 |
| 3.0606 |
| H10 |
3.1453 |
2.1531 |
2.9213 |
3.0479 |
3.0479 |
3.9316 |
1.0107 |
2.0557 |
3.0606 |
|
Maximum atom distance is 4.2992Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.699 |
|
N1 |
C2 |
N7 |
107.352 |
|
N1 |
N9 |
N8 |
111.320 |
|
C2 |
N1 |
N9 |
106.411 |
|
C2 |
N7 |
N8 |
109.246 |
|
C3 |
C2 |
N7 |
125.948 |
|
N7 |
N8 |
N9 |
105.671 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.483 |
|
C2 |
C3 |
H5 |
111.483 |
|
C2 |
C3 |
H6 |
108.649 |
|
C2 |
N7 |
H10 |
130.788 |
|
H4 |
C3 |
H5 |
108.040 |
|
H4 |
C3 |
H6 |
108.552 |
|
H5 |
C3 |
H6 |
108.552 |
|
N8 |
N7 |
H10 |
119.966 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.