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Geometry for C2H4N4 (2H-Tetrazole, 2-methyl-) 1A C1

1910171554
InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3 INChIKey=VRESBNUEIKZECD-UHFFFAOYSA-N

B3LYP/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.2830 -1.1741 0.0025   2.2455 -1.2445 0.0025
C2 1.3958 -0.5935 0.0009   1.3767 -0.6366 0.0009
N3 0.1950 -1.1154 -0.0008   0.1603 -1.1209 -0.0008
N4 1.3737 0.7435 0.0008   1.3961 0.7005 0.0008
N5 0.1604 1.1155 -0.0006   0.1950 1.1100 -0.0006
N6 -0.5416 -0.0223 -0.0026   -0.5420 -0.0054 -0.0026
H7 -2.3531 -0.5511 -0.8866   -2.3691 -0.4777 -0.8866
H8 -2.3249 0.9977 -0.0019   -2.2928 1.0695 -0.0019
H9 -2.3492 -0.5434 0.8953   -2.3649 -0.4701 0.8953
C10 -1.9906 -0.0363 0.0014   -1.9908 0.0256 0.0014
Atom - Atom Distances (Å)
  H1 C2 N3 N4 N5 N6 H7 H8 H9 C10
H1 1.0603 2.0888 2.1224 3.1222 3.0504 4.7616 5.0941 4.7594 4.4225
C2 1.0603 1.3093 1.3372 2.1088 2.0198 3.8528 4.0467 3.8506 3.4319
N3 2.0888 1.3093 2.2011 2.2312 1.3182 2.7561 3.2887 2.7574 2.4375
N4 2.1224 1.3372 2.2011 1.2691 2.0627 4.0439 3.7074 4.0393 3.4535
N5 3.1222 2.1088 2.2312 1.2691 1.3369 3.1433 2.4881 3.1389 2.4399
N6 3.0504 2.0198 1.3182 2.0627 1.3369 2.0840 2.0545 2.0845 1.4491
H7 4.7616 3.8528 2.7561 4.0439 3.1433 2.0840 1.7838 1.7819 1.0885
H8 5.0941 4.0467 3.2887 3.7074 2.4881 2.0545 1.7838 1.7834 1.0867
H9 4.7594 3.8506 2.7574 4.0393 3.1389 2.0845 1.7819 1.7834 1.0885
C10 4.4225 3.4319 2.4375 3.4535 2.4399 1.4491 1.0885 1.0867 1.0885
Maximum atom distance is 5.0941Å between atoms H1 and H8.
picture of 2H-Tetrazole, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 N6 100.481 C2 N4 N5 107.990
N3 C2 N4 112.546 N3 N6 N5 114.355
N3 N6 C10 123.418 N4 N5 N6 104.629
N5 N6 C10 122.226
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 N3 123.304 H1 C2 N4 124.150
N6 C10 H7 109.598 N6 C10 H8 107.364
N6 C10 H9 109.644 H7 C10 H8 110.183
H7 C10 H9 109.869 H8 C10 H9 110.143

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