|
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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0595 |
0.2311 |
0.0000 |
|
0.8117 |
0.7191 |
0.0000 |
| N2 |
0.0000 |
1.0451 |
0.0000 |
|
-0.5104 |
0.9120 |
0.0000 |
| N3 |
-1.1071 |
0.2997 |
0.0000 |
|
-1.1124 |
-0.2791 |
0.0000 |
| N4 |
-0.7190 |
-0.9156 |
0.0000 |
|
-0.1802 |
-1.1501 |
0.0000 |
| N5 |
0.6292 |
-0.9986 |
0.0000 |
|
1.0367 |
-0.5641 |
0.0000 |
| H6 |
2.0831 |
0.5526 |
0.0000 |
|
1.5479 |
1.4997 |
0.0000 |
| H7 |
-0.0625 |
2.0463 |
0.0000 |
|
-1.0540 |
1.7552 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3361 |
2.1677 |
2.1161 |
1.3028 |
1.0729 |
2.1340 |
| N2 |
1.3361 |
|
1.3346 |
2.0884 |
2.1383 |
2.1406 |
1.0032 |
| N3 |
2.1677 |
1.3346 |
|
1.2758 |
2.1680 |
3.2002 |
2.0351 |
| N4 |
2.1161 |
2.0884 |
1.2758 |
|
1.3507 |
3.1635 |
3.0338 |
| N5 |
1.3028 |
2.1383 |
2.1680 |
1.3507 |
| 2.1261 |
3.1225 |
| H6 |
1.0729 |
2.1406 |
3.2002 |
3.1635 |
2.1261 |
| 2.6143 |
| H7 |
2.1340 |
1.0032 |
2.0351 |
3.0338 |
3.1225 |
2.6143 |
|
Maximum atom distance is 3.2002Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.514 |
|
C1 |
N5 |
N4 |
105.769 |
|
N2 |
C1 |
N5 |
108.245 |
|
N2 |
N3 |
N4 |
106.241 |
|
N3 |
N4 |
N5 |
111.231 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.105 |
|
N2 |
C1 |
H6 |
125.024 |
|
N3 |
N2 |
H7 |
120.381 |
|
N5 |
C1 |
H6 |
126.731 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.