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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-2774.018473
Energy at 298.15K-2774.022500
HF Energy-2773.633335
Nuclear repulsion energy222.361580
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' 1735 1628 271.26      
2 A' 810 759 75.48      
3 A' 668 627 327.99      
4 A' 400 375 36.86      
5 A' 232 218 0.26      
6 A" 152 143 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1998.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1874.3 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
1.55392 0.06439 0.06183

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 -0.765 -0.802 0.000
O2 0.000 0.940 0.000
N3 1.528 0.795 0.000
O4 2.009 1.875 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.90272.79433.8551
O21.90271.53502.2161
N32.79431.53501.1823
O43.85512.21611.1823

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 108.277 O2 N3 O4 108.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability