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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1391 |
-0.0619 |
0.0000 |
|
0.0446 |
-1.1399 |
0.0000 |
| C2 |
0.0000 |
0.5974 |
0.0000 |
|
0.5948 |
0.0557 |
0.0000 |
| C3 |
0.1762 |
2.0735 |
0.0000 |
|
2.0481 |
0.3687 |
0.0000 |
| H4 |
0.7214 |
2.4060 |
0.8876 |
|
2.3282 |
0.9425 |
0.8876 |
| H5 |
0.7214 |
2.4060 |
-0.8876 |
|
2.3282 |
0.9425 |
-0.8876 |
| H6 |
-0.8092 |
2.5399 |
0.0000 |
|
2.6042 |
-0.5689 |
0.0000 |
| N7 |
0.9856 |
-0.3176 |
0.0000 |
|
-0.4081 |
0.9517 |
0.0000 |
| N8 |
0.4524 |
-1.5523 |
0.0000 |
|
-1.5877 |
0.3058 |
0.0000 |
| N9 |
-0.8243 |
-1.3789 |
0.0000 |
|
-1.2961 |
-0.9493 |
0.0000 |
| H10 |
1.9869 |
-0.2022 |
0.0000 |
|
-0.3865 |
1.9594 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3161 |
2.5079 |
3.2155 |
3.2155 |
2.6226 |
2.1400 |
2.1804 |
1.3542 |
3.1291 |
| C2 |
1.3161 |
|
1.4866 |
2.1399 |
2.1399 |
2.1043 |
1.3448 |
2.1967 |
2.1413 |
2.1417 |
| C3 |
2.5079 |
1.4866 |
|
1.0934 |
1.0934 |
1.0902 |
2.5244 |
3.6363 |
3.5945 |
2.9081 |
| H4 |
3.2155 |
2.1399 |
1.0934 |
| 1.7752 |
1.7744 |
2.8767 |
4.0654 |
4.1836 |
3.0318 |
| H5 |
3.2155 |
2.1399 |
1.0934 |
1.7752 |
| 1.7744 |
2.8767 |
4.0654 |
4.1836 |
3.0318 |
| H6 |
2.6226 |
2.1043 |
1.0902 |
1.7744 |
1.7744 |
| 3.3744 |
4.2822 |
3.9188 |
3.9162 |
| N7 |
2.1400 |
1.3448 |
2.5244 |
2.8767 |
2.8767 |
3.3744 |
|
1.3448 |
2.0981 |
1.0079 |
| N8 |
2.1804 |
2.1967 |
3.6363 |
4.0654 |
4.0654 |
4.2822 |
1.3448 |
|
1.2885 |
2.0438 |
| N9 |
1.3542 |
2.1413 |
3.5945 |
4.1836 |
4.1836 |
3.9188 |
2.0981 |
1.2885 |
| 3.0475 |
| H10 |
3.1291 |
2.1417 |
2.9081 |
3.0318 |
3.0318 |
3.9162 |
1.0079 |
2.0438 |
3.0475 |
|
Maximum atom distance is 4.2822Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.867 |
|
N1 |
C2 |
N7 |
107.067 |
|
N1 |
N9 |
N8 |
111.171 |
|
C2 |
N1 |
N9 |
106.620 |
|
C2 |
N7 |
N8 |
109.519 |
|
C3 |
C2 |
N7 |
126.066 |
|
N7 |
N8 |
N9 |
105.623 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.162 |
|
C2 |
C3 |
H5 |
111.162 |
|
C2 |
C3 |
H6 |
108.519 |
|
C2 |
N7 |
H10 |
130.552 |
|
H4 |
C3 |
H5 |
108.535 |
|
H4 |
C3 |
H6 |
108.701 |
|
H5 |
C3 |
H6 |
108.701 |
|
N8 |
N7 |
H10 |
119.929 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.