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All results from a given calculation for HBNH (Boranimine)

using model chemistry: mPW1PW91/Def2TZVPP

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 mPW1PW91/Def2TZVPP
 hartrees
Energy at 0K-80.809021
Energy at 298.15K-80.810273
HF Energy-80.809021
Nuclear repulsion energy23.931000
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 mPW1PW91/Def2TZVPP
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 3912 3912 202.44      
2 Σ 2889 2889 14.03      
3 Σ 1854 1854 53.41      
4 Π 753 753 0.23      
4 Π 753 753 0.23      
5 Π 487 487 126.63      
5 Π 487 487 126.63      

Unscaled Zero Point Vibrational Energy (zpe) 5566.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5566.4 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 mPW1PW91/Def2TZVPP
B
1.10939

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/Def2TZVPP

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 0.541
H3 0.000 0.000 -1.860
H4 0.000 0.000 1.531

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23181.16902.2217
N21.23182.40080.9899
H31.16902.40083.3907
H42.22170.98993.3907

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
Charges from optimized geometry at mPW1PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.125      
2 N -0.105      
3 H 0.030      
4 H 0.199      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.006 0.006
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.080 0.000 0.000
y 0.000 -13.080 0.000
z 0.000 0.000 -7.955
Traceless
 xyz
x -2.563 0.000 0.000
y 0.000 -2.563 0.000
z 0.000 0.000 5.126
Polar
3z2-r210.251
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.410 0.000 0.000
y 0.000 2.410 0.000
z 0.000 0.000 4.227


<r2> (average value of r2) Å2
<r2> 17.340
(<r2>)1/2 4.164