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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-2838.024203
Energy at 298.15K-2838.029500
HF Energy-2837.466463
Nuclear repulsion energy329.225966
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 CISD/3-21G*
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' 1491 1393 189.12      
2 A' 1157 1081 294.54      
3 A' 865 808 160.36      
4 A' 792 740 26.13      
5 A' 640 598 5.82      
6 A' 406 380 0.33      
7 A' 230 215 0.50      
8 A" 677 632 18.81      
9 A" 99 93 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 3178.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2969.7 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 CISD/3-21G*
ABC
0.38510 0.05771 0.05019

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.169 -0.483 0.000
O2 0.000 0.943 0.000
N3 1.440 0.490 0.000
O4 2.196 1.468 0.000
O5 1.657 -0.726 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.84422.78463.88952.8356
O21.84421.51022.25772.3520
N32.78461.51021.23631.2351
O43.88952.25771.23632.2599
O52.83562.35201.23512.2599

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 111.841 O2 N3 O4 110.181
O2 N3 O5 117.561 O4 N3 O5 132.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability