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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-2774.065327
Energy at 298.15K-2774.069229
HF Energy-2773.627020
Nuclear repulsion energy219.171365
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/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' 1667 1600 225.18      
2 A' 755 725 66.12      
3 A' 616 591 170.88      
4 A' 364 349 33.80      
5 A' 219 210 0.34      
6 A" 139 134 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1880.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1804.0 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/6-31G
ABC
1.39494 0.06318 0.06045

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.793 -0.789 0.000
O2 0.000 0.975 0.000
N3 1.573 0.751 0.000
O4 2.095 1.820 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.93392.82323.8919
O21.93391.58862.2587
N32.82321.58861.1895
O43.89192.25871.1895

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 106.128 O2 N3 O4 107.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability