|
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
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0980 |
0.2509 |
0.0000 |
|
1.0810 |
0.3164 |
0.0000 |
| N2 |
0.0000 |
1.0747 |
0.0000 |
|
-0.0645 |
1.0728 |
0.0000 |
| N3 |
-1.1413 |
0.2946 |
0.0000 |
|
-1.1569 |
0.2256 |
0.0000 |
| N4 |
-0.7468 |
-0.9526 |
0.0000 |
|
-0.6883 |
-0.9958 |
0.0000 |
| N5 |
0.6522 |
-1.0111 |
0.0000 |
|
0.7117 |
-0.9701 |
0.0000 |
| H6 |
2.1288 |
0.5750 |
0.0000 |
|
2.0904 |
0.7017 |
0.0000 |
| H7 |
-0.0654 |
2.0801 |
0.0000 |
|
-0.1901 |
2.0724 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3727 |
2.2397 |
2.2028 |
1.3385 |
1.0805 |
2.1678 |
| N2 |
1.3727 |
|
1.3824 |
2.1606 |
2.1854 |
2.1867 |
1.0075 |
| N3 |
2.2397 |
1.3824 |
|
1.3082 |
2.2184 |
3.2821 |
2.0845 |
| N4 |
2.2028 |
2.1606 |
1.3082 |
|
1.4002 |
3.2562 |
3.1083 |
| N5 |
1.3385 |
2.1854 |
2.2184 |
1.4002 |
| 2.1670 |
3.1734 |
| H6 |
1.0805 |
2.1867 |
3.2821 |
3.2562 |
2.1670 |
| 2.6608 |
| H7 |
2.1678 |
1.0075 |
2.0845 |
3.1083 |
3.1734 |
2.6608 |
|
Maximum atom distance is 3.2821Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.767 |
|
C1 |
N5 |
N4 |
107.065 |
|
N2 |
C1 |
N5 |
107.421 |
|
N2 |
N3 |
N4 |
106.805 |
|
N3 |
N4 |
N5 |
109.942 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.601 |
|
N2 |
C1 |
H6 |
125.668 |
|
N3 |
N2 |
H7 |
120.632 |
|
N5 |
C1 |
H6 |
126.911 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.