|
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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0631 |
0.2305 |
0.0000 |
|
-0.8306 |
-0.7025 |
0.0000 |
| N2 |
0.0000 |
1.0554 |
0.0000 |
|
0.4954 |
-0.9319 |
0.0000 |
| N3 |
-1.1124 |
0.3004 |
0.0000 |
|
1.1233 |
0.2569 |
0.0000 |
| N4 |
-0.7242 |
-0.9188 |
0.0000 |
|
0.2082 |
1.1512 |
0.0000 |
| N5 |
0.6357 |
-1.0079 |
0.0000 |
|
-1.0344 |
0.5916 |
0.0000 |
| H6 |
2.0890 |
0.5557 |
0.0000 |
|
-1.5838 |
-1.4712 |
0.0000 |
| H7 |
-0.0616 |
2.0581 |
0.0000 |
|
1.0204 |
-1.7884 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3457 |
2.1767 |
2.1249 |
1.3101 |
1.0762 |
2.1460 |
| N2 |
1.3457 |
|
1.3444 |
2.1028 |
2.1590 |
2.1479 |
1.0046 |
| N3 |
2.1767 |
1.3444 |
|
1.2795 |
2.1835 |
3.2116 |
2.0479 |
| N4 |
2.1249 |
2.1028 |
1.2795 |
|
1.3628 |
3.1762 |
3.0498 |
| N5 |
1.3101 |
2.1590 |
2.1835 |
1.3628 |
| 2.1348 |
3.1444 |
| H6 |
1.0762 |
2.1479 |
3.2116 |
3.1762 |
2.1348 |
| 2.6234 |
| H7 |
2.1460 |
1.0046 |
2.0479 |
3.0498 |
3.1444 |
2.6234 |
|
Maximum atom distance is 3.2116Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.025 |
|
C1 |
N5 |
N4 |
105.293 |
|
N2 |
C1 |
N5 |
108.766 |
|
N2 |
N3 |
N4 |
106.502 |
|
N3 |
N4 |
N5 |
111.413 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.323 |
|
N2 |
C1 |
H6 |
124.598 |
|
N3 |
N2 |
H7 |
120.651 |
|
N5 |
C1 |
H6 |
126.635 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.