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All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-2774.443259
Energy at 298.15K-2774.447501
HF Energy-2773.880299
Nuclear repulsion energy231.112878
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 CISD/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' 1907 1765 241.79      
2 A' 941 871 235.77      
3 A' 780 722 320.74      
4 A' 470 435 6.35      
5 A' 269 249 0.11      
6 A" 169 156 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2267.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2099.1 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 CISD/6-31G*
ABC
1.83031 0.06917 0.06665

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.705 -0.805 0.000
O2 0.000 0.892 0.000
N3 1.424 0.824 0.000
O4 1.840 1.911 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.83832.68143.7227
O21.83831.42562.1035
N32.68141.42561.1635
O43.72272.10351.1635

picture of Bromine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 109.834 O2 N3 O4 108.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability