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=

B3LYP/LANL2DZ


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3729   0.0000 0.0000 0.3729
H2 0.0000 0.0000 1.4691   0.0000 0.0000 1.4691
N3 0.0000 1.4066 -0.0622   1.3736 0.3027 -0.0622
N4 1.2181 -0.7033 -0.0622   -0.4246 -1.3409 -0.0622
N5 -1.2181 -0.7033 -0.0622   -0.9490 1.0382 -0.0622
H6 0.8123 1.9370 0.2459   2.0664 -0.3764 0.2459
H7 1.2713 -1.6720 0.2459   -1.3592 -1.6013 0.2459
H8 -2.0836 -0.2650 0.2459   -0.7072 1.9778 0.2459
H9 -0.2232 1.5457 -1.0460   1.4615 0.5506 -1.0460
H10 1.4502 -0.5796 -1.0460   -0.2539 -1.5410 -1.0460
H11 -1.2270 -0.9661 -1.0460   -1.2075 0.9904 -1.0460
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C1 1.0963 1.4723 1.4723 1.4723 2.1042 2.1042 2.1042 2.1100 2.1100 2.1100
H2 1.0963 2.0793 2.0793 2.0793 2.4306 2.4306 2.4306 2.9605 2.9605 2.9605
N3 1.4723 2.0793 2.4362 2.4362 1.0179 3.3449 2.6890 1.0183 2.6487 2.8466
N4 1.4723 2.0793 2.4362 2.4362 2.6890 1.0179 3.3449 2.8466 1.0183 2.6487
N5 1.4723 2.0793 2.4362 2.4362 3.3449 2.6890 1.0179 2.6487 2.8466 1.0183
H6 2.1042 2.4306 1.0179 2.6890 3.3449 3.6380 3.6380 1.7013 2.8998 3.7757
H7 2.1042 2.4306 3.3449 1.0179 2.6890 3.6380 3.6380 3.7757 1.7013 2.8998
H8 2.1042 2.4306 2.6890 3.3449 1.0179 3.6380 3.6380 2.8998 3.7757 1.7013
H9 2.1100 2.9605 1.0183 2.8466 2.6487 1.7013 3.7757 2.8998 2.7050 2.7050
H10 2.1100 2.9605 2.6487 1.0183 2.8466 2.8998 1.7013 3.7757 2.7050 2.7050
H11 2.1100 2.9605 2.8466 2.6487 1.0183 3.7757 2.8998 1.7013 2.7050 2.7050
Maximum atom distance is 3.7757Å between atoms H7 and H9.
picture of triaminomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 N4 111.654 N3 C1 N5 111.654
N4 C1 N5 111.654
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H6 114.101 C1 N3 H9 114.585
C1 N4 H7 114.101 C1 N4 H10 114.585
C1 N5 H8 114.101 C1 N5 H11 114.585
H2 C1 N3 107.188 H2 C1 N4 107.188
H2 C1 N5 107.188 H6 N3 H9 113.337
H7 N4 H10 113.337 H8 N5 H11 113.337

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