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: CID/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 CID/6-311G*
 hartrees
Energy at 0K-2851.987375
Energy at 298.15K-2851.992929
HF Energy-2851.234392
Nuclear repulsion energy338.422082
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 CID/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' 1927 1790 494.95      
2 A' 1477 1373 370.76      
3 A' 972 904 350.78      
4 A' 857 796 5.38      
5 A' 744 691 18.58      
6 A' 441 410 1.99      
7 A' 244 227 0.81      
8 A" 835 775 22.47      
9 A" 109 101 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 3803.0 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3533.4 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 CID/6-311G*
ABC
0.43231 0.05950 0.05230

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.119 -0.568 0.000
O2 0.000 0.879 0.000
N3 1.364 0.604 0.000
O4 1.989 1.601 0.000
O5 1.711 -0.523 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.82912.74543.78952.8301
O21.82911.39192.11572.2122
N32.74541.39191.17691.1787
O43.78952.11571.17692.1422
O52.83012.21221.17872.1422

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 116.278 O2 N3 O4 110.614
O2 N3 O5 118.535 O4 N3 O5 130.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability