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

using model chemistry: CCD/3-21G*

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 CCD/3-21G*
 hartrees
Energy at 0K-2763.621897
Energy at 298.15K-2763.625887
HF Energy-2763.102689
Nuclear repulsion energy222.852399
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 CCD/3-21G*
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' 1426 1364 141.72      
2 A' 800 765 121.57      
3 A' 717 686 108.21      
4 A' 402 385 14.29      
5 A' 229 219 0.19      
6 A" 126 120 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1849.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1769.0 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 CCD/3-21G*
ABC
1.39052 0.06560 0.06264

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.797 -0.750 0.000
O2 0.000 0.947 0.000
N3 1.568 0.672 0.000
O4 2.114 1.747 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.87442.75933.8351
O21.87441.59162.2606
N32.75931.59161.2055
O43.83512.26061.2055

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 105.227 O2 N3 O4 107.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability