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All results from a given calculation for HBNH (Boranimine)

using model chemistry: SVWN/6-31G(2df,p)

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 SVWN/6-31G(2df,p)
 hartrees
Energy at 0K-80.328431
Energy at 298.15K-80.329697
HF Energy-80.328431
Nuclear repulsion energy23.795648
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 SVWN/6-31G(2df,p)
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 3845 3788 210.15      
2 Σ 2832 2790 3.15      
3 Σ 1825 1798 32.38      
4 Π 701 691 2.56      
4 Π 701 691 2.56      
5 Π 525 518 102.49      
5 Π 525 518 102.49      

Unscaled Zero Point Vibrational Energy (zpe) 5477.2 cm-1
Scaled (by 0.9852) Zero Point Vibrational Energy (zpe) 5396.1 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 SVWN/6-31G(2df,p)
B
1.09755

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.873
H4 0.000 0.000 1.542

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23701.17932.2359
N21.23702.41630.9989
H31.17932.41633.4152
H42.23590.99893.4152

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 SVWN/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.265      
2 N -0.107      
3 H 0.055      
4 H 0.318      


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 0.390 0.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.701 0.000 0.000
y 0.000 -12.701 0.000
z 0.000 0.000 -7.730
Traceless
 xyz
x -2.485 0.000 0.000
y 0.000 -2.485 0.000
z 0.000 0.000 4.970
Polar
3z2-r29.941
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 1.911 0.000 0.000
y 0.000 1.911 0.000
z 0.000 0.000 4.006


<r2> (average value of r2) Å2
<r2> 17.257
(<r2>)1/2 4.154