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: TPSSh/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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2701.657297
Energy at 298.15K-2701.660804
HF Energy-2701.657297
Nuclear repulsion energy140.537591
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 TPSSh/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' 1869 1804 639.99      
2 A' 572 552 69.41      
3 A' 284 274 43.97      

Unscaled Zero Point Vibrational Energy (zpe) 1362.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1314.6 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 TPSSh/6-31G(2df,p)
ABC
2.86912 0.12763 0.12220

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.474 -1.344 0.000
Br2 0.000 0.737 0.000
O3 -0.414 -2.048 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.13371.1334
Br22.13372.8152
O31.13342.8152

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 115.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability