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Geometry for CH3N5 (5-Aminotetrazole) 1A C1

1910171554
InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6) INChIKey=ULRPISSMEBPJLN-UHFFFAOYSA-N

LSDA/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6222 -0.0366 -0.0033   0.6224 -0.0339 -0.0022
H2 0.0139 2.0193 -0.0475   -0.0222 2.0191 0.0540
N3 0.2032 1.0220 -0.0080   -0.2075 1.0211 0.0130
N4 1.4792 0.5745 0.0054   -1.4817 0.5682 0.0091
N5 1.3969 -0.7062 0.0085   -1.3938 -0.7122 0.0013
N6 0.1205 -1.1283 0.0096   -0.1158 -1.1288 -0.0121
H7 -2.4518 0.7530 0.4189   2.4449 0.7648 -0.4376
H8 -2.3961 -0.9124 0.0715   2.3992 -0.9018 -0.0951
N9 -1.9759 0.0036 -0.0760   1.9765 0.0119 0.0589
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 N6 H7 H8 N9
C1 2.1526 1.3424 2.1885 2.1273 1.3205 2.0369 1.9797 1.3562
H2 2.1526 1.0159 2.0585 3.0568 3.1500 2.8109 3.7970 2.8326
N3 1.3424 1.0159 1.3523 2.1004 2.1520 2.7026 3.2411 2.4063
N4 2.1885 2.0585 1.3523 1.2834 2.1785 3.9568 4.1513 3.5029
N5 2.1273 3.0568 2.1004 1.2834 1.3443 4.1364 3.7990 3.4477
N6 1.3205 3.1500 2.1520 2.1785 1.3443 3.2131 2.5266 2.3841
H7 2.0369 2.8109 2.7026 3.9568 4.1364 3.2131 1.7021 1.0163
H8 1.9797 3.7970 3.2411 4.1513 3.7990 2.5266 1.7021 1.0185
N9 1.3562 2.8326 2.4063 3.5029 3.4477 2.3841 1.0163 1.0185
Maximum atom distance is 4.1513Å between atoms N4 and H8.
picture of 5-Aminotetrazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 N4 108.614 C1 N6 N5 105.926
N3 C1 N6 107.827 N3 C1 N9 126.166
N3 N4 N5 105.647 N4 N5 N6 111.983
N6 C1 N9 125.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H2 131.282 C1 N9 H7 117.594
C1 N9 H8 112.165 H2 N3 N4 120.071
H7 N9 H8 113.542

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