return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH7N3 (triaminomethane) 1A C3

1910171554
InChI=1S/CH7N3/c2-1(3)4/h1H,2-4H2 INChIKey=

HF/CEP-121G*


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3672   0.0000 -0.0000 -0.3672
H2 0.0000 0.0000 1.4520   0.0000 -0.0000 -1.4520
N3 0.0000 1.3956 -0.0574   -1.3954 0.0271 0.0574
N4 1.2087 -0.6978 -0.0574   0.6742 -1.2220 0.0574
N5 -1.2087 -0.6978 -0.0574   0.7212 1.1949 0.0574
H6 0.8517 1.8341 0.2448   -1.8503 -0.8159 -0.2448
H7 1.1625 -1.6546 0.2448   1.6317 -1.1944 -0.2448
H8 -2.0142 -0.1795 0.2448   0.2186 2.0103 -0.2448
H9 -0.0194 1.4558 -1.0615   -1.4551 0.0476 1.0615
H10 1.2704 -0.7111 -1.0615   0.6863 -1.2840 1.0615
H11 -1.2510 -0.7446 -1.0615   0.7688 1.2363 1.0615
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C1 1.0848 1.4588 1.4588 1.4588 2.0259 2.0259 2.0259 2.0398 2.0398 2.0398
H2 1.0848 2.0558 2.0558 2.0558 2.3551 2.3551 2.3551 2.9047 2.9047 2.9047
N3 1.4588 2.0558 2.4173 2.4173 1.0044 3.2782 2.5747 1.0061 2.6572 2.6747
N4 1.4588 2.0558 2.4173 2.4173 2.5747 1.0044 3.2782 2.6747 1.0061 2.6572
N5 1.4588 2.0558 2.4173 2.4173 3.2782 2.5747 1.0044 2.6572 2.6747 1.0061
H6 2.0259 2.3551 1.0044 2.5747 3.2782 3.5025 3.5025 1.6150 2.8913 3.5746
H7 2.0259 2.3551 3.2782 1.0044 2.5747 3.5025 3.5025 3.5746 1.6150 2.8913
H8 2.0259 2.3551 2.5747 3.2782 1.0044 3.5025 3.5025 2.8913 3.5746 1.6150
H9 2.0398 2.9047 1.0061 2.6747 2.6572 1.6150 3.5746 2.8913 2.5217 2.5217
H10 2.0398 2.9047 2.6572 1.0061 2.6747 2.8913 1.6150 3.5746 2.5217 2.5217
H11 2.0398 2.9047 2.6747 2.6572 1.0061 3.5746 2.8913 1.6150 2.5217 2.5217
Maximum atom distance is 3.5746Å between atoms H6 and H11.
picture of triaminomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 N4 111.895 N3 C1 N5 111.895
N4 C1 N5 111.895
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H6 109.271 C1 N3 H9 110.345
C1 N4 H7 109.271 C1 N4 H10 110.345
C1 N5 H8 109.271 C1 N5 H11 110.345
H2 C1 N3 106.923 H2 C1 N4 106.923
H2 C1 N5 106.923 H6 N3 H9 106.886
H7 N4 H10 106.886 H8 N5 H11 106.886

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