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

using model chemistry: MP3=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-2852.069390
Energy at 298.15K-2852.074823
HF Energy-2851.197984
Nuclear repulsion energy334.024939
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=FULL/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' 1925 1810 369.78      
2 A' 1432 1347 309.03      
3 A' 890 837 289.84      
4 A' 803 755 2.74      
5 A' 671 631 47.38      
6 A' 419 394 0.09      
7 A' 234 220 0.19      
8 A" 782 735 18.79      
9 A" 104 98 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 3629.7 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3413.0 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 MP3=FULL/cc-pVDZ
ABC
0.41673 0.05830 0.05114

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.135 -0.562 0.000
O2 0.000 0.910 0.000
N3 1.394 0.589 0.000
O4 2.034 1.590 0.000
O5 1.713 -0.556 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.85942.77883.83132.8488
O21.85941.43052.14472.2551
N32.77881.43051.18881.1883
O43.83132.14471.18882.1701
O52.84882.25511.18832.1701

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 114.641 O2 N3 O4 109.590
O2 N3 O5 118.595 O4 N3 O5 131.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability