return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-2852.325896
Energy at 298.15K-2852.330969
HF Energy-2851.284791
Nuclear repulsion energy329.379103
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 MP2/TZVP
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' 1927 1827 202.30      
2 A' 1294 1226 247.13      
3 A' 778 737 218.54      
4 A' 731 693 6.81      
5 A' 464 440 167.44      
6 A' 352 334 119.24      
7 A' 202 192 2.45      
8 A" 677 642 6.68      
9 A" 103 97 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 3263.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3093.1 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 MP2/TZVP
ABC
0.39219 0.05696 0.04973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.183 -0.479 0.000
O2 0.000 0.930 0.000
N3 1.489 0.473 0.000
O4 2.174 1.452 0.000
O5 1.699 -0.699 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.84002.83713.87282.8900
O21.84001.55792.23572.3537
N32.83711.55791.19431.1912
O43.87282.23571.19432.2031
O52.89002.35371.19122.2031

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 112.964 O2 N3 O4 107.924
O2 N3 O5 117.164 O4 N3 O5 134.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability