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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*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0646 0.2294 0.0000   0.7628 0.7773 0.0000
N2 0.0000 1.0508 0.0000   -0.5781 0.8775 0.0000
N3 -1.1115 0.3014 0.0000   -1.0940 -0.3598 0.0000
N4 -0.7222 -0.9160 0.0000   -0.0992 -1.1622 0.0000
N5 0.6307 -1.0059 0.0000   1.0801 -0.4930 0.0000
H6 2.0956 0.5531 0.0000   1.4457 1.6148 0.0000
H7 -0.0621 2.0583 0.0000   -1.1842 1.6847 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3447 2.1774 2.1224 1.3094 1.0806 2.1481
N2 1.3447 1.3406 2.0952 2.1513 2.1539 1.0094
N3 2.1774 1.3406 1.2781 2.1782 3.2170 2.0465
N4 2.1224 2.0952 1.2781 1.3559 3.1778 3.0467
N5 1.3094 2.1513 2.1782 1.3559 2.1393 3.1416
H6 1.0806 2.1539 3.2170 3.1778 2.1393 2.6309
H7 2.1481 1.0094 2.0465 3.0467 3.1416 2.6309
Maximum atom distance is 3.2170Å 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 108.360 C1 N5 N4 105.549
N2 C1 N5 108.297 N2 N3 N4 106.253
N3 N4 N5 111.540
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.177 N2 C1 H6 124.922
N3 N2 H7 120.463 N5 C1 H6 126.781

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