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All results from a given calculation for BrONO2 (Bromine nitrate)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-2852.485682
Energy at 298.15K-2852.490870
HF Energy-2851.290461
Nuclear repulsion energy329.791640
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 CCSD(T)=FULL/TZVP
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' 1741 1665        
2 A' 1300 1242        
3 A' 814 778        
4 A' 738 705        
5 A' 554 530        
6 A' 382 365        
7 A' 209 200        
8 A" 684 654        
9 A" 96 92        

Unscaled Zero Point Vibrational Energy (zpe) 3258.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3115.0 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 CCSD(T)=FULL/TZVP
ABC
0.40026 0.05695 0.04986

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.166 -0.526 0.000
O2 0.000 0.924 0.000
N3 1.445 0.539 0.000
O4 2.116 1.533 0.000
O5 1.722 -0.628 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86042.82013.87452.8899
O21.86041.49532.20212.3176
N32.82011.49531.19901.1991
O43.87452.20211.19902.1960
O52.88992.31761.19912.1960

picture of Bromine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 113.917 O2 N3 O4 109.137
O2 N3 O5 118.249 O4 N3 O5 132.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability