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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-81.959663
Energy at 298.15K-81.963959
HF Energy-81.533174
Nuclear repulsion energy32.416474
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/cc-pVQZ
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 3655 3655 30.50      
2 A1 2612 2612 96.74      
3 A1 1676 1676 80.18      
4 A1 1393 1393 63.43      
5 A1 1182 1182 0.84      
6 A2 868 868 0.00      
7 B1 1040 1040 29.79      
8 B1 633 633 182.62      
9 B2 3752 3752 31.34      
10 B2 2692 2692 163.44      
11 B2 1161 1161 35.74      
12 B2 756 756 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 10709.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10709.0 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/cc-pVQZ
ABC
4.69177 0.92704 0.77409

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.775
N2 0.000 0.000 0.609
H3 0.000 1.040 -1.352
H4 0.000 -1.040 -1.352
H5 0.000 0.837 1.156
H6 0.000 -0.837 1.156

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38441.18901.18902.10522.1052
N21.38442.21952.21951.00021.0002
H31.18902.21952.07992.51623.1328
H41.18902.21952.07993.13282.5162
H52.10521.00022.51623.13281.6746
H62.10521.00023.13282.51621.6746

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.165 B1 N2 H6 123.165
N2 B1 H3 119.001 N2 B1 H4 119.001
H3 B1 H4 121.998 H5 N2 H6 113.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability