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 NH3BF3 (Amminetrifluoroboron) 1A1 C3V

1910171554
InChI=1S/BF3H3N/c2-1(3,4)5/h5H3 INChIKey=KSFLLKZSRZJUQP-UHFFFAOYSA-N

B1B95/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.6398   0.0000 -1.6398 -0.0000
B2 0.0000 0.0000 -0.3789   0.0000 0.3789 0.0000
F3 0.0000 1.3330 -0.5835   1.3330 0.5835 0.0000
F4 1.1544 -0.6665 -0.5835   -0.6665 0.5835 -1.1544
F5 -1.1544 -0.6665 -0.5835   -0.6665 0.5835 1.1544
H6 0.0000 -0.9634 2.0567   -0.9634 -2.0567 -0.0000
H7 0.8343 0.4817 2.0567   0.4817 -2.0567 -0.8343
H8 -0.8343 0.4817 2.0567   0.4817 -2.0567 0.8343
Atom - Atom Distances (Å)
  N1 B2 F3 F4 F5 H6 H7 H8
N1 2.0187 2.5923 2.5923 2.5923 1.0497 1.0497 1.0497
B2 2.0187 1.3486 1.3486 1.3486 2.6192 2.6192 2.6192
F3 2.5923 1.3486 2.3088 2.3088 3.4991 2.8968 2.8968
F4 2.5923 1.3486 2.3088 2.3088 2.8968 2.8968 3.4991
F5 2.5923 1.3486 2.3088 2.3088 2.8968 3.4991 2.8968
H6 1.0497 2.6192 3.4991 2.8968 2.8968 1.6686 1.6686
H7 1.0497 2.6192 2.8968 2.8968 3.4991 1.6686 1.6686
H8 1.0497 2.6192 2.8968 3.4991 2.8968 1.6686 1.6686
Maximum atom distance is 3.4991Å between atoms F3 and H6.
picture of Amminetrifluoroboron
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B2 F3 98.725 N1 B2 F4 98.725
N1 B2 F5 98.725 F3 B2 F4 117.741
F3 B2 F5 117.741 F4 B2 F5 117.741
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B2 N1 H6 113.400 B2 N1 H7 113.400
B2 N1 H8 113.400 H6 N1 H7 105.272
H6 N1 H8 105.272 H7 N1 H8 105.272

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