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: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-81.885129
Energy at 298.15K 
HF Energy-81.533359
Nuclear repulsion energy32.306838
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVQZ
ABC
4.66185 0.92039 0.76863

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.780
N2 0.000 0.000 0.612
H3 0.000 1.043 -1.352
H4 0.000 -1.043 -1.352
H5 0.000 0.841 1.160
H6 0.000 -0.841 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39111.18931.18932.11372.1137
N21.39112.22292.22291.00361.0036
H31.18932.22292.08552.51953.1392
H41.18932.22292.08553.13922.5195
H52.11371.00362.51953.13921.6813
H62.11371.00363.13922.51951.6813

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.112 B1 N2 H6 123.112
N2 B1 H3 118.747 N2 B1 H4 118.747
H3 B1 H4 122.505 H5 N2 H6 113.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability