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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-2699.573854
Energy at 298.15K-2699.577369
HF Energy-2699.086314
Nuclear repulsion energy138.563355
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 QCISD/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' 1832 1725 697.00      
2 A' 574 541 72.94      
3 A' 292 275 35.45      

Unscaled Zero Point Vibrational Energy (zpe) 1349.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1270.2 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 QCISD/6-31G**
ABC
2.72257 0.12446 0.11902

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.493 -1.352 0.000
Br2 0.000 0.738 0.000
O3 -0.431 -2.048 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.14721.1565
Br22.14722.8191
O31.15652.8191

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 113.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability