return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BrNO (Nitrosyl bromide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-2702.319172
Energy at 298.15K-2702.314734
HF Energy-2699.092147
Nuclear repulsion energy142.364960
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 HF/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' 2121 1998 1501.05      
2 A' 627 591 168.32      
3 A' 288 271 138.11      

Unscaled Zero Point Vibrational Energy (zpe) 1517.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1430.1 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 MP2=FULL/6-31G*
ABC
2.74680 0.11857 0.11366

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.490 -1.392 0.000
Br2 0.000 0.757 0.000
O3 -0.429 -2.093 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.20421.1558
Br22.20422.8821
O31.15582.8821

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 113.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability