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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-2852.060188
Energy at 298.15K-2852.065596
HF Energy-2851.196478
Nuclear repulsion energy333.065436
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 CCD/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' 1911 1828 357.41      
2 A' 1413 1352 306.05      
3 A' 871 834 287.11      
4 A' 793 759 2.37      
5 A' 652 624 64.06      
6 A' 415 397 0.20      
7 A' 231 221 0.10      
8 A" 776 743 18.39      
9 A" 106 101 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 3584.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3429.2 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 CCD/cc-pVDZ
ABC
0.41296 0.05801 0.05086

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.140 -0.559 0.000
O2 0.000 0.913 0.000
N3 1.403 0.583 0.000
O4 2.045 1.586 0.000
O5 1.717 -0.566 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86202.78763.84032.8574
O21.86201.44142.15292.2663
N32.78761.44141.19161.1907
O43.84032.15291.19162.1772
O52.85742.26631.19072.1772

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 114.503 O2 N3 O4 109.341
O2 N3 O5 118.555 O4 N3 O5 132.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability