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Geometry for C2H4N4 (1H-Tetrazole, 5-methyl-) 1A' C1

1910171554
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) INChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1540 -0.0604 0.0000   0.0524 -1.1544 0.0000
C2 0.0000 0.6050 0.0000   0.6021 0.0590 0.0000
C3 0.1731 2.0859 0.0000   2.0591 0.3757 0.0000
H4 0.7220 2.4324 0.8926   2.3504 0.9559 0.8926
H5 0.7220 2.4324 -0.8926   2.3504 0.9559 -0.8926
H6 -0.8217 2.5541 0.0000   2.6221 -0.5686 0.0000
N7 0.9981 -0.3169 0.0000   -0.4127 0.9625 0.0000
N8 0.4623 -1.5690 0.0000   -1.6066 0.3070 0.0000
N9 -0.8309 -1.3917 0.0000   -1.3040 -0.9627 0.0000
H10 2.0102 -0.1985 0.0000   -0.3937 1.9812 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3321 2.5235 3.2451 3.2451 2.6356 2.1673 2.2109 1.3699 3.1671
C2 1.3321 1.4910 2.1581 2.1581 2.1152 1.3587 2.2226 2.1627 2.1648
C3 2.5235 1.4910 1.1037 1.1037 1.0994 2.5405 3.6663 3.6197 2.9315
H4 3.2451 2.1581 1.1037 1.7851 1.7873 2.9037 4.1080 4.2228 3.0623
H5 3.2451 2.1581 1.1037 1.7851 1.7873 2.9037 4.1080 4.2228 3.0623
H6 2.6356 2.1152 1.0994 1.7873 1.7873 3.3991 4.3184 3.9458 3.9492
N7 2.1673 1.3587 2.5405 2.9037 2.9037 3.3991 1.3620 2.1215 1.0189
N8 2.2109 2.2226 3.6663 4.1080 4.1080 4.3184 1.3620 1.3053 2.0674
N9 1.3699 2.1627 3.6197 4.2228 4.2228 3.9458 2.1215 1.3053 3.0814
H10 3.1671 2.1648 2.9315 3.0623 3.0623 3.9492 1.0189 2.0674 3.0814
Maximum atom distance is 4.3184Å between atoms H6 and N8.
picture of 1H-Tetrazole, 5-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 126.635 N1 C2 N7 107.307
N1 N9 N8 111.447 C2 N1 N9 106.328
C2 N7 N8 109.555 C3 C2 N7 126.058
N7 N8 N9 105.363
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.688 C2 C3 H5 111.688
C2 C3 H6 108.537 C2 N7 H10 130.608
H4 C3 H5 107.944 H4 C3 H6 108.443
H5 C3 H6 108.443 N8 N7 H10 119.837

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