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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

B3LYPultrafine/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0690 0.2360 0.0000   0.8418 0.6998 0.0000
N2 0.0000 1.0562 0.0000   -0.4842 0.9386 0.0000
N3 -1.1234 0.3010 0.0000   -1.1364 -0.2475 0.0000
N4 -0.7237 -0.9273 0.0000   -0.2180 -1.1559 0.0000
N5 0.6398 -1.0076 0.0000   1.0305 -0.6021 0.0000
H6 2.0972 0.5636 0.0000   1.6054 1.4623 0.0000
H7 -0.0608 2.0640 0.0000   -1.0003 1.8065 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3474 2.1933 2.1371 1.3156 1.0791 2.1489
N2 1.3474 1.3536 2.1114 2.1606 2.1543 1.0097
N3 2.1933 1.3536 1.2917 2.1957 3.2312 2.0584
N4 2.1371 2.1114 1.2917 1.3658 3.1906 3.0639
N5 1.3156 2.1606 2.1957 1.3658 2.1430 3.1505
H6 1.0791 2.1543 3.2312 3.1906 2.1430 2.6283
H7 2.1489 1.0097 2.0584 3.0639 3.1505 2.6283
Maximum atom distance is 3.2312Å between atoms N3 and H6.
picture of 1H-Tetrazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 108.596 C1 N5 N4 105.672
N2 C1 N5 108.455 N2 N3 N4 105.884
N3 N4 N5 111.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.946 N2 C1 H6 124.833
N3 N2 H7 120.459 N5 C1 H6 126.713

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.