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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

M06-2X/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0661 0.2319 0.0000   0.7965 0.7456 0.0000
N2 0.0000 1.0498 0.0000   -0.5381 0.9014 0.0000
N3 -1.1116 0.3019 0.0000   -1.1092 -0.3106 0.0000
N4 -0.7211 -0.9193 0.0000   -0.1480 -1.1590 0.0000
N5 0.6285 -1.0040 0.0000   1.0543 -0.5399 0.0000
H6 2.0955 0.5533 0.0000   1.5157 1.5492 0.0000
H7 -0.0627 2.0571 0.0000   -1.1083 1.7341 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3437 2.1788 2.1259 1.3111 1.0784 2.1460
N2 1.3437 1.3398 2.0969 2.1478 2.1535 1.0093
N3 2.1788 1.3398 1.2820 2.1756 3.2169 2.0447
N4 2.1259 2.0969 1.2820 1.3523 3.1783 3.0483
N5 1.3111 2.1478 2.1756 1.3523 2.1394 3.1382
H6 1.0784 2.1535 3.2169 3.1783 2.1394 2.6305
H7 2.1460 1.0093 2.0447 3.0483 3.1382 2.6305
Maximum atom distance is 3.2169Å 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 108.572 C1 N5 N4 105.903
N2 C1 N5 107.999 N2 N3 N4 106.203
N3 N4 N5 111.323
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.058 N2 C1 H6 125.167
N3 N2 H7 120.370 N5 C1 H6 126.834

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