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

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-2852.514107
Energy at 298.15K-2852.519524
HF Energy-2851.366271
Nuclear repulsion energy336.375931
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 QCISD/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' 1774 1695 384.56      
2 A' 1364 1303 282.97      
3 A' 859 821 247.51      
4 A' 800 764 0.68      
5 A' 648 619 48.56      
6 A' 420 401 0.51      
7 A' 229 219 0.21      
8 A" 777 742 12.98      
9 A" 111 106 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 3490.6 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3335.3 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 QCISD/cc-pVTZ
ABC
0.41445 0.05941 0.05196

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.137 -0.524 0.000
O2 0.000 0.899 0.000
N3 1.398 0.543 0.000
O4 2.064 1.531 0.000
O5 1.688 -0.612 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.82152.75103.80382.8261
O21.82151.44302.15852.2651
N32.75101.44301.19081.1907
O43.80382.15851.19082.1754
O52.82612.26511.19072.1754

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 114.355 O2 N3 O4 109.704
O2 N3 O5 118.330 O4 N3 O5 131.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability