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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2852.128786
Energy at 298.15K-2852.134201
HF Energy-2851.229880
Nuclear repulsion energy334.182603
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/6-311G*
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' 1895 1810 400.06      
2 A' 1410 1347 317.49      
3 A' 894 854 307.57      
4 A' 799 763 1.98      
5 A' 678 647 47.33      
6 A' 414 396 0.20      
7 A' 232 222 0.20      
8 A" 779 744 16.65      
9 A" 102 98 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 3601.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3439.8 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/6-311G*
ABC
0.41772 0.05827 0.05113

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.136 -0.562 0.000
O2 0.000 0.905 0.000
N3 1.394 0.589 0.000
O4 2.032 1.591 0.000
O5 1.719 -0.553 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.85522.77953.82982.8551
O21.85521.42932.14432.2543
N32.77951.42931.18741.1878
O43.82982.14431.18742.1668
O52.85512.25431.18782.1668

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 114.995 O2 N3 O4 109.718
O2 N3 O5 118.650 O4 N3 O5 131.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability