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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0839 |
0.2539 |
0.0000 |
|
-1.1132 |
-0.0009 |
0.0000 |
| N2 |
0.0000 |
1.0732 |
0.0000 |
|
-0.2439 |
-1.0451 |
0.0000 |
| N3 |
-1.1519 |
0.2953 |
0.0000 |
|
1.0547 |
-0.5494 |
0.0000 |
| N4 |
-0.7383 |
-0.9530 |
0.0000 |
|
0.9355 |
0.7603 |
0.0000 |
| N5 |
0.6697 |
-1.0127 |
0.0000 |
|
-0.4220 |
1.1384 |
0.0000 |
| H6 |
2.1079 |
0.5795 |
0.0000 |
|
-2.1844 |
-0.0853 |
0.0000 |
| H7 |
-0.0676 |
2.0778 |
0.0000 |
|
-0.4064 |
-2.0388 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3587 |
2.2362 |
2.1856 |
1.3326 |
1.0745 |
2.1570 |
| N2 |
1.3587 |
|
1.3900 |
2.1565 |
2.1907 |
2.1649 |
1.0069 |
| N3 |
2.2362 |
1.3900 |
|
1.3151 |
2.2425 |
3.2722 |
2.0864 |
| N4 |
2.1856 |
2.1565 |
1.3151 |
|
1.4092 |
3.2325 |
3.1042 |
| N5 |
1.3326 |
2.1907 |
2.2425 |
1.4092 |
| 2.1456 |
3.1772 |
| H6 |
1.0745 |
2.1649 |
3.2722 |
3.2325 |
2.1456 |
| 2.6415 |
| H7 |
2.1570 |
1.0069 |
2.0864 |
3.1042 |
3.1772 |
2.6415 |
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Maximum atom distance is 3.2722Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.882 |
|
C1 |
N5 |
N4 |
105.685 |
|
N2 |
C1 |
N5 |
108.976 |
|
N2 |
N3 |
N4 |
105.699 |
|
N3 |
N4 |
N5 |
110.758 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.933 |
|
N2 |
C1 |
H6 |
125.275 |
|
N3 |
N2 |
H7 |
120.185 |
|
N5 |
C1 |
H6 |
125.749 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.