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 BrNO (Nitrosyl bromide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-2699.858670
Energy at 298.15K-2699.862209
HF Energy-2699.281007
Nuclear repulsion energy142.492025
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 CCD/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 A' 1889 1790 736.22      
2 A' 596 565 75.39      
3 A' 298 282 55.41      

Unscaled Zero Point Vibrational Energy (zpe) 1391.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1318.1 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 CCD/6-31G(2df,p)
ABC
2.82473 0.13216 0.12625

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.484 -1.304 0.000
Br2 0.000 0.716 0.000
O3 -0.423 -1.992 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.07691.1390
Br22.07692.7412
O31.13902.7412

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 113.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability