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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

HSEh1PBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0624 0.2310 0.0000   0.7640 0.7736 0.0000
N2 0.0000 1.0480 0.0000   -0.5722 0.8780 0.0000
N3 -1.1108 0.3021 0.0000   -1.0955 -0.3534 0.0000
N4 -0.7193 -0.9175 0.0000   -0.1017 -1.1614 0.0000
N5 0.6294 -1.0029 0.0000   1.0749 -0.4966 0.0000
H6 2.0910 0.5541 0.0000   1.4492 1.6059 0.0000
H7 -0.0608 2.0521 0.0000   -1.1714 1.6860 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3403 2.1744 2.1198 1.3077 1.0781 2.1397
N2 1.3403 1.3380 2.0930 2.1454 2.1485 1.0059
N3 2.1744 1.3380 1.2808 2.1752 3.2117 2.0408
N4 2.1198 2.0930 1.2808 1.3515 3.1723 3.0417
N5 1.3077 2.1454 2.1752 1.3515 2.1355 3.1320
H6 1.0781 2.1485 3.2117 3.1723 2.1355 2.6219
H7 2.1397 1.0059 2.0408 3.0417 3.1320 2.6219
Maximum atom distance is 3.2117Å 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 108.558 C1 N5 N4 105.711
N2 C1 N5 108.223 N2 N3 N4 106.088
N3 N4 N5 111.421
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.025 N2 C1 H6 125.000
N3 N2 H7 120.417 N5 C1 H6 126.777

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