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 HBNH (Boranimine)

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 C*V 1Σ
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-80.722069
Energy at 298.15K-80.723365
HF Energy-80.332740
Nuclear repulsion energy23.963416
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 Σ 3919 3919 197.55      
2 Σ 2902 2902 14.59      
3 Σ 1858 1858 44.32      
4 Π 752 752 0.39      
4 Π 752 752 0.39      
5 Π 514 514 119.72      
5 Π 514 514 119.72      

Unscaled Zero Point Vibrational Energy (zpe) 5605.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5605.0 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
B
1.11205

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.691
N2 0.000 0.000 0.540
H3 0.000 0.000 -1.856
H4 0.000 0.000 1.527

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23121.16502.2181
N21.23122.39610.9869
H31.16502.39613.3831
H42.21810.98693.3831

picture of Boranimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H4 180.000 N2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability