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: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-2702.518351
Energy at 298.15K-2702.521857
HF Energy-2701.718362
Nuclear repulsion energy140.298342
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 CCSD(T)=FULL/aug-cc-pVTZ
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' 1824 1758        
2 A' 565 544        
3 A' 285 274        

Unscaled Zero Point Vibrational Energy (zpe) 1336.5 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 1288.0 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
2.85484 0.12717 0.12175

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.481 -1.332 0.000
Br2 0.000 0.730 0.000
O3 -0.421 -2.029 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.11791.1399
Br22.11792.7910
O31.13992.7910

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 114.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability