|
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
M06-2X/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0661 |
0.2319 |
0.0000 |
|
0.7965 |
0.7456 |
0.0000 |
| N2 |
0.0000 |
1.0498 |
0.0000 |
|
-0.5381 |
0.9014 |
0.0000 |
| N3 |
-1.1116 |
0.3019 |
0.0000 |
|
-1.1092 |
-0.3106 |
0.0000 |
| N4 |
-0.7211 |
-0.9193 |
0.0000 |
|
-0.1480 |
-1.1590 |
0.0000 |
| N5 |
0.6285 |
-1.0040 |
0.0000 |
|
1.0543 |
-0.5399 |
0.0000 |
| H6 |
2.0955 |
0.5533 |
0.0000 |
|
1.5157 |
1.5492 |
0.0000 |
| H7 |
-0.0627 |
2.0571 |
0.0000 |
|
-1.1083 |
1.7341 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3437 |
2.1788 |
2.1259 |
1.3111 |
1.0784 |
2.1460 |
| N2 |
1.3437 |
|
1.3398 |
2.0969 |
2.1478 |
2.1535 |
1.0093 |
| N3 |
2.1788 |
1.3398 |
|
1.2820 |
2.1756 |
3.2169 |
2.0447 |
| N4 |
2.1259 |
2.0969 |
1.2820 |
|
1.3523 |
3.1783 |
3.0483 |
| N5 |
1.3111 |
2.1478 |
2.1756 |
1.3523 |
| 2.1394 |
3.1382 |
| H6 |
1.0784 |
2.1535 |
3.2169 |
3.1783 |
2.1394 |
| 2.6305 |
| H7 |
2.1460 |
1.0093 |
2.0447 |
3.0483 |
3.1382 |
2.6305 |
|
Maximum atom distance is 3.2169Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.572 |
|
C1 |
N5 |
N4 |
105.903 |
|
N2 |
C1 |
N5 |
107.999 |
|
N2 |
N3 |
N4 |
106.203 |
|
N3 |
N4 |
N5 |
111.323 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.058 |
|
N2 |
C1 |
H6 |
125.167 |
|
N3 |
N2 |
H7 |
120.370 |
|
N5 |
C1 |
H6 |
126.834 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.