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All results from a given calculation for BrNO (Nitrosyl bromide)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-2701.612358
Energy at 298.15K-2701.615833
HF Energy-2701.612358
Nuclear repulsion energy135.814185
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 BLYP/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 A' 1805 1791 578.71      
2 A' 548 544 49.30      
3 A' 273 271 23.04      

Unscaled Zero Point Vibrational Energy (zpe) 1313.1 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1302.9 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 BLYP/6-31G**
ABC
2.78736 0.11832 0.11350

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.487 -1.382 0.000
Br2 0.000 0.757 0.000
O3 -0.426 -2.103 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.19431.1629
Br22.19432.8913
O31.16292.8913

picture of Nitrosyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 115.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.156      
2 Br -0.120      
3 O -0.036      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.022 -1.639 0.000 1.639
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.299 -0.368 0.000
y -0.368 -25.929 0.000
z 0.000 0.000 -27.914
Traceless
 xyz
x -2.378 -0.368 0.000
y -0.368 2.678 0.000
z 0.000 0.000 -0.300
Polar
3z2-r2-0.600
x2-y2-3.370
xy-0.368
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.032 0.000 0.000
y 0.000 8.528 0.000
z 0.000 0.000 2.519


<r2> (average value of r2) Å2
<r2> 89.232
(<r2>)1/2 9.446