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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-80.681381
Energy at 298.15K-80.682699
HF Energy-80.327524
Nuclear repulsion energy23.919505
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/aug-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 Σ 3911 3719 190.72      
2 Σ 2881 2740 16.20      
3 Σ 1855 1764 50.03      
4 Π 786 747 0.27      
4 Π 786 747 0.27      
5 Π 510 485 115.63      
5 Π 510 485 115.63      

Unscaled Zero Point Vibrational Energy (zpe) 5618.9 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5343.6 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/aug-cc-pVTZ
B
1.10782

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23391.16572.2219
N21.23392.39960.9880
H31.16572.39963.3876
H42.22190.98803.3876

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