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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-2852.666681
Energy at 298.15K-2852.672005
HF Energy-2851.362434
Nuclear repulsion energy334.677155
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 QCISD(T)=FULL/cc-pVTZ
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' 1775 1698        
2 A' 1327 1270        
3 A' 819 784        
4 A' 765 732        
5 A' 584 559        
6 A' 403 386        
7 A' 220 211        
8 A" 752 720        
9 A" 115 110        

Unscaled Zero Point Vibrational Energy (zpe) 3379.8 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 3234.2 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 QCISD(T)=FULL/cc-pVTZ
ABC
0.40695 0.05899 0.05152

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.147 -0.510 0.000
O2 0.000 0.913 0.000
N3 1.419 0.522 0.000
O4 2.096 1.504 0.000
O5 1.682 -0.642 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.82812.76643.81812.8320
O21.82811.47232.17782.2904
N32.76641.47231.19311.1929
O43.81812.17781.19312.1860
O52.83202.29041.19292.1860

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 113.460 O2 N3 O4 109.134
O2 N3 O5 118.111 O4 N3 O5 132.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability