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: B2PLYP=FULL/6-31G**

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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-80.720229
Energy at 298.15K-80.721454
HF Energy-80.632578
Nuclear repulsion energy23.795668
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 B2PLYP=FULL/6-31G**
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 3928 3928 188.80      
2 Σ 2938 2938 12.20      
3 Σ 1841 1841 30.05      
4 Π 745 745 1.00      
4 Π 745 745 1.00      
5 Π 477 477 121.69      
5 Π 477 477 121.69      

Unscaled Zero Point Vibrational Energy (zpe) 5575.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5575.8 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 B2PLYP=FULL/6-31G**
B
1.09611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.863
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24191.16612.2338
N21.24192.40800.9919
H31.16612.40803.3999
H42.23380.99193.3999

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