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

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-2851.233078
Energy at 298.15K-2851.238315
HF Energy-2850.925178
Nuclear repulsion energy330.047972
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 B2PLYP=FULL/6-31G**
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' 1799 1799 232.14      
2 A' 1318 1318 268.86      
3 A' 795 795 210.11      
4 A' 739 739 1.73      
5 A' 544 544 89.95      
6 A' 389 389 3.29      
7 A' 213 213 0.02      
8 A" 716 716 11.87      
9 A" 124 124 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 3318.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3318.3 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 B2PLYP=FULL/6-31G**
ABC
0.39690 0.05733 0.05010

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.161 -0.526 0.000
O2 0.000 0.928 0.000
N3 1.438 0.537 0.000
O4 2.111 1.538 0.000
O5 1.710 -0.636 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86082.80853.86922.8731
O21.86081.49072.19782.3175
N32.80851.49071.20641.2041
O43.86922.19781.20642.2111
O52.87312.31751.20412.2111

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 113.393 O2 N3 O4 108.695
O2 N3 O5 118.243 O4 N3 O5 133.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability