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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-2852.494204
Energy at 298.15K-2852.499698
HF Energy-2851.369840
Nuclear repulsion energy338.796772
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 MP3/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' 1877 1773 437.04      
2 A' 1415 1337 294.09      
3 A' 905 855 291.28      
4 A' 829 783 2.02      
5 A' 695 657 34.46      
6 A' 435 411 0.69      
7 A' 240 226 0.47      
8 A" 799 755 14.06      
9 A" 107 101 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 3650.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3448.9 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 MP3/cc-pVTZ
ABC
0.42388 0.06015 0.05268

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.125 -0.533 0.000
O2 0.000 0.891 0.000
N3 1.378 0.557 0.000
O4 2.037 1.540 0.000
O5 1.679 -0.587 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.81452.73013.78142.8051
O21.81451.41762.13842.2373
N32.73011.41761.18371.1838
O43.78142.13841.18372.1576
O52.80512.23731.18382.1576

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 114.717 O2 N3 O4 110.254
O2 N3 O5 118.362 O4 N3 O5 131.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability