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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-2852.591420
Energy at 298.15K-2852.596518
HF Energy-2851.348221
Nuclear repulsion energy330.392484
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 MP4/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' 1807 1751        
2 A' 1259 1220        
3 A' 754 731        
4 A' 721 698        
5 A' 464 450        
6 A' 354 343        
7 A' 204 198        
8 A" 692 671        
9 A" 117 114        

Unscaled Zero Point Vibrational Energy (zpe) 3186.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3087.9 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 MP4/cc-pVTZ
ABC
0.38715 0.05776 0.05026

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.180 -0.457 0.000
O2 0.000 0.936 0.000
N3 1.484 0.446 0.000
O4 2.194 1.415 0.000
O5 1.669 -0.740 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.82562.81243.85852.8627
O21.82561.56272.24562.3653
N32.81241.56271.20201.2000
O43.85852.24561.20202.2186
O52.86272.36531.20002.2186

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 111.970 O2 N3 O4 107.917
O2 N3 O5 117.163 O4 N3 O5 134.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability