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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD=FULL/daug-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=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-81.919745
Energy at 298.15K-81.924031
HF Energy-81.528178
Nuclear repulsion energy32.361789
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=FULL/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3665 3665 27.89      
2 A1 2595 2595 98.87      
3 A1 1682 1682 77.81      
4 A1 1383 1383 72.49      
5 A1 1171 1171 0.76      
6 A2 861 861 0.00      
7 B1 1035 1035 27.93      
8 B1 648 648 179.62      
9 B2 3739 3739 30.61      
10 B2 2673 2673 162.79      
11 B2 1146 1146 35.39      
12 B2 739 739 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 10669.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10669.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/daug-cc-pVTZ
ABC
4.68062 0.92305 0.77100

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.777
N2 0.000 0.000 0.611
H3 0.000 1.041 -1.353
H4 0.000 -1.041 -1.353
H5 0.000 0.838 1.158
H6 0.000 -0.838 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38821.18961.18962.10882.1088
N21.38822.22262.22261.00091.0009
H31.18962.22262.08222.51863.1360
H41.18962.22262.08223.13602.5186
H52.10881.00092.51863.13601.6768
H62.10881.00093.13602.51861.6768

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.108 B1 N2 H6 123.108
N2 B1 H3 118.931 N2 B1 H4 118.931
H3 B1 H4 122.137 H5 N2 H6 113.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability