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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

CCSD(T)/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0666 0.2356 0.0000   0.7631 0.7816 0.0000
N2 0.0000 1.0567 0.0000   -0.5791 0.8839 0.0000
N3 -1.1222 0.3037 0.0000   -1.1051 -0.3610 0.0000
N4 -0.7256 -0.9269 0.0000   -0.0989 -1.1730 0.0000
N5 0.6432 -1.0101 0.0000   1.0916 -0.4924 0.0000
H6 2.0904 0.5631 0.0000   1.4399 1.6166 0.0000
H7 -0.0582 2.0603 0.0000   -1.1778 1.6915 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3460 2.1899 2.1363 1.3158 1.0749 2.1435
N2 1.3460 1.3514 2.1122 2.1646 2.1479 1.0053
N3 2.1899 1.3514 1.2929 2.2007 3.2231 2.0538
N4 2.1363 2.1122 1.2929 1.3713 3.1859 3.0609
N5 1.3158 2.1646 2.2007 1.3713 2.1376 3.1496
H6 1.0749 2.1479 3.2231 3.1859 2.1376 2.6188
H7 2.1435 1.0053 2.0538 3.0609 3.1496 2.6188
Maximum atom distance is 3.2231Å 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 108.551 C1 N5 N4 105.294
N2 C1 N5 108.815 N2 N3 N4 105.998
N3 N4 N5 111.343
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.905 N2 C1 H6 124.673
N3 N2 H7 120.544 N5 C1 H6 126.512

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