return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-81.882570
Energy at 298.15K 
HF Energy-81.527915
Nuclear repulsion energy32.239270
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 CCSD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
ABC
4.64957 0.91554 0.76492

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.613
H3 0.000 1.045 -1.357
H4 0.000 -1.045 -1.357
H5 0.000 0.840 1.163
H6 0.000 -0.840 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39411.19361.19362.11762.1176
N21.39412.23062.23061.00421.0042
H31.19362.23062.09042.52853.1475
H41.19362.23062.09043.14752.5285
H52.11761.00422.52853.14751.6809
H62.11761.00423.14752.52851.6809

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.180 B1 N2 H6 123.180
N2 B1 H3 118.881 N2 B1 H4 118.881
H3 B1 H4 122.238 H5 N2 H6 113.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability