|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1699 |
-0.0266 |
0.0000 |
|
0.0825 |
-1.1673 |
0.0000 |
| C2 |
0.0000 |
0.6102 |
0.0000 |
|
0.6076 |
0.0569 |
0.0000 |
| C3 |
0.1755 |
2.0911 |
0.0000 |
|
2.0657 |
0.3696 |
0.0000 |
| H4 |
0.7227 |
2.4232 |
0.8894 |
|
2.3453 |
0.9454 |
0.8894 |
| H5 |
0.7227 |
2.4232 |
-0.8894 |
|
2.3453 |
0.9454 |
-0.8894 |
| H6 |
-0.8121 |
2.5542 |
0.0000 |
|
2.6188 |
-0.5706 |
0.0000 |
| N7 |
1.0168 |
-0.2942 |
0.0000 |
|
-0.3877 |
0.9850 |
0.0000 |
| N8 |
0.4707 |
-1.6015 |
0.0000 |
|
-1.6384 |
0.3194 |
0.0000 |
| N9 |
-0.8471 |
-1.4269 |
0.0000 |
|
-1.3418 |
-0.9764 |
0.0000 |
| H10 |
2.0208 |
-0.1642 |
0.0000 |
|
-0.3519 |
1.9967 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3320 |
2.5090 |
3.2210 |
3.2210 |
2.6055 |
2.2030 |
2.2741 |
1.4370 |
3.1937 |
| C2 |
1.3320 |
|
1.4913 |
2.1448 |
2.1448 |
2.1068 |
1.3608 |
2.2613 |
2.2063 |
2.1641 |
| C3 |
2.5090 |
1.4913 |
|
1.0958 |
1.0958 |
1.0908 |
2.5293 |
3.7044 |
3.6637 |
2.9141 |
| H4 |
3.2210 |
2.1448 |
1.0958 |
| 1.7788 |
1.7787 |
2.8743 |
4.1295 |
4.2519 |
3.0284 |
| H5 |
3.2210 |
2.1448 |
1.0958 |
1.7788 |
| 1.7787 |
2.8743 |
4.1295 |
4.2519 |
3.0284 |
| H6 |
2.6055 |
2.1068 |
1.0908 |
1.7787 |
1.7787 |
| 3.3850 |
4.3492 |
3.9813 |
3.9263 |
| N7 |
2.2030 |
1.3608 |
2.5293 |
2.8743 |
2.8743 |
3.3850 |
|
1.4168 |
2.1811 |
1.0124 |
| N8 |
2.2741 |
2.2613 |
3.7044 |
4.1295 |
4.1295 |
4.3492 |
1.4168 |
|
1.3293 |
2.1139 |
| N9 |
1.4370 |
2.2063 |
3.6637 |
4.2519 |
4.2519 |
3.9813 |
2.1811 |
1.3293 |
| 3.1336 |
| H10 |
3.1937 |
2.1641 |
2.9141 |
3.0284 |
3.0284 |
3.9263 |
1.0124 |
2.1139 |
3.1336 |
|
Maximum atom distance is 4.3492Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
125.321 |
|
N1 |
C2 |
N7 |
109.784 |
|
N1 |
N9 |
N8 |
110.527 |
|
C2 |
N1 |
N9 |
105.583 |
|
C2 |
N7 |
N8 |
108.980 |
|
C3 |
C2 |
N7 |
124.895 |
|
N7 |
N8 |
N9 |
105.127 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.082 |
|
C2 |
C3 |
H5 |
111.082 |
|
C2 |
C3 |
H6 |
108.364 |
|
C2 |
N7 |
H10 |
130.973 |
|
H4 |
C3 |
H5 |
108.516 |
|
H4 |
C3 |
H6 |
108.873 |
|
H5 |
C3 |
H6 |
108.873 |
|
N8 |
N7 |
H10 |
120.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.