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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBE1PBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0616 |
0.2326 |
0.0000 |
|
-0.7751 |
-0.7617 |
0.0000 |
| N2 |
0.0000 |
1.0475 |
0.0000 |
|
0.5573 |
-0.8870 |
0.0000 |
| N3 |
-1.1107 |
0.3034 |
0.0000 |
|
1.1019 |
0.3340 |
0.0000 |
| N4 |
-0.7184 |
-0.9189 |
0.0000 |
|
0.1195 |
1.1603 |
0.0000 |
| N5 |
0.6294 |
-1.0044 |
0.0000 |
|
-1.0673 |
0.5156 |
0.0000 |
| H6 |
2.0893 |
0.5592 |
0.0000 |
|
-1.4715 |
-1.5851 |
0.0000 |
| H7 |
-0.0604 |
2.0520 |
0.0000 |
|
1.1428 |
-1.7053 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3383 |
2.1734 |
2.1200 |
1.3104 |
1.0783 |
2.1375 |
| N2 |
1.3383 |
|
1.3369 |
2.0935 |
2.1462 |
2.1456 |
1.0063 |
| N3 |
2.1734 |
1.3369 |
|
1.2837 |
2.1767 |
3.2102 |
2.0398 |
| N4 |
2.1200 |
2.0935 |
1.2837 |
|
1.3505 |
3.1730 |
3.0428 |
| N5 |
1.3104 |
2.1462 |
2.1767 |
1.3505 |
| 2.1392 |
3.1332 |
| H6 |
1.0783 |
2.1456 |
3.2102 |
3.1730 |
2.1392 |
| 2.6171 |
| H7 |
2.1375 |
1.0063 |
2.0398 |
3.0428 |
3.1332 |
2.6171 |
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Maximum atom distance is 3.2102Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.669 |
|
C1 |
N5 |
N4 |
105.629 |
|
N2 |
C1 |
N5 |
108.250 |
|
N2 |
N3 |
N4 |
106.028 |
|
N3 |
N4 |
N5 |
111.423 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.952 |
|
N2 |
C1 |
H6 |
124.859 |
|
N3 |
N2 |
H7 |
120.378 |
|
N5 |
C1 |
H6 |
126.891 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.