|
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 CH2N4 (1H-Tetrazole)
1A' CS
1910171554
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) INChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0684 |
0.2320 |
0.0000 |
|
-0.8869 |
-0.6393 |
0.0000 |
| N2 |
0.0000 |
1.0561 |
0.0000 |
|
0.4216 |
-0.9683 |
0.0000 |
| N3 |
-1.1157 |
0.3023 |
0.0000 |
|
1.1436 |
0.1683 |
0.0000 |
| N4 |
-0.7268 |
-0.9235 |
0.0000 |
|
0.2976 |
1.1369 |
0.0000 |
| N5 |
0.6358 |
-1.0083 |
0.0000 |
|
-0.9855 |
0.6706 |
0.0000 |
| H6 |
2.0999 |
0.5562 |
0.0000 |
|
-1.7032 |
-1.3484 |
0.0000 |
| H7 |
-0.0633 |
2.0656 |
0.0000 |
|
0.8827 |
-1.8686 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3493 |
2.1852 |
2.1349 |
1.3136 |
1.0813 |
2.1547 |
| N2 |
1.3493 |
|
1.3465 |
2.1088 |
2.1601 |
2.1586 |
1.0115 |
| N3 |
2.1852 |
1.3465 |
|
1.2860 |
2.1876 |
3.2257 |
2.0535 |
| N4 |
2.1349 |
2.1088 |
1.2860 |
|
1.3652 |
3.1906 |
3.0618 |
| N5 |
1.3136 |
2.1601 |
2.1876 |
1.3652 |
| 2.1428 |
3.1524 |
| H6 |
1.0813 |
2.1586 |
3.2257 |
3.1906 |
2.1428 |
| 2.6377 |
| H7 |
2.1547 |
1.0115 |
2.0535 |
3.0618 |
3.1524 |
2.6377 |
|
Maximum atom distance is 3.2257Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.312 |
|
C1 |
N5 |
N4 |
105.666 |
|
N2 |
C1 |
N5 |
108.417 |
|
N2 |
N3 |
N4 |
106.439 |
|
N3 |
N4 |
N5 |
111.167 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.230 |
|
N2 |
C1 |
H6 |
124.907 |
|
N3 |
N2 |
H7 |
120.459 |
|
N5 |
C1 |
H6 |
126.676 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.