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

using model chemistry: MP3/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-2852.054370
Energy at 298.15K-2852.059800
HF Energy-2851.197778
Nuclear repulsion energy333.837252
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-pVDZ
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' 1923 1822 368.56      
2 A' 1431 1356 309.45      
3 A' 890 843 289.59      
4 A' 802 760 2.82      
5 A' 671 636 46.62      
6 A' 418 397 0.09      
7 A' 234 221 0.18      
8 A" 780 739 18.70      
9 A" 103 98 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 3625.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3436.1 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-pVDZ
ABC
0.41623 0.05824 0.05109

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.136 -0.563 0.000
O2 0.000 0.911 0.000
N3 1.395 0.589 0.000
O4 2.035 1.591 0.000
O5 1.715 -0.556 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86072.78023.83322.8505
O21.86071.43132.14552.2565
N32.78021.43131.18941.1888
O43.83322.14551.18942.1710
O52.85052.25651.18882.1710

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 114.621 O2 N3 O4 109.567
O2 N3 O5 118.619 O4 N3 O5 131.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability