|
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
HSEh1PBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0624 |
0.2310 |
0.0000 |
|
0.7640 |
0.7736 |
0.0000 |
| N2 |
0.0000 |
1.0480 |
0.0000 |
|
-0.5722 |
0.8780 |
0.0000 |
| N3 |
-1.1108 |
0.3021 |
0.0000 |
|
-1.0955 |
-0.3534 |
0.0000 |
| N4 |
-0.7193 |
-0.9175 |
0.0000 |
|
-0.1017 |
-1.1614 |
0.0000 |
| N5 |
0.6294 |
-1.0029 |
0.0000 |
|
1.0749 |
-0.4966 |
0.0000 |
| H6 |
2.0910 |
0.5541 |
0.0000 |
|
1.4492 |
1.6059 |
0.0000 |
| H7 |
-0.0608 |
2.0521 |
0.0000 |
|
-1.1714 |
1.6860 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3403 |
2.1744 |
2.1198 |
1.3077 |
1.0781 |
2.1397 |
| N2 |
1.3403 |
|
1.3380 |
2.0930 |
2.1454 |
2.1485 |
1.0059 |
| N3 |
2.1744 |
1.3380 |
|
1.2808 |
2.1752 |
3.2117 |
2.0408 |
| N4 |
2.1198 |
2.0930 |
1.2808 |
|
1.3515 |
3.1723 |
3.0417 |
| N5 |
1.3077 |
2.1454 |
2.1752 |
1.3515 |
| 2.1355 |
3.1320 |
| H6 |
1.0781 |
2.1485 |
3.2117 |
3.1723 |
2.1355 |
| 2.6219 |
| H7 |
2.1397 |
1.0059 |
2.0408 |
3.0417 |
3.1320 |
2.6219 |
|
Maximum atom distance is 3.2117Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.558 |
|
C1 |
N5 |
N4 |
105.711 |
|
N2 |
C1 |
N5 |
108.223 |
|
N2 |
N3 |
N4 |
106.088 |
|
N3 |
N4 |
N5 |
111.421 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.025 |
|
N2 |
C1 |
H6 |
125.000 |
|
N3 |
N2 |
H7 |
120.417 |
|
N5 |
C1 |
H6 |
126.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.