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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-2852.126923
Energy at 298.15K-2852.132135
HF Energy-2851.187318
Nuclear repulsion energy328.514195
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 QCISD(T)=FULL/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' 1789 1716        
2 A' 1332 1278        
3 A' 808 775        
4 A' 727 698        
5 A' 540 518        
6 A' 379 364        
7 A' 212 203        
8 A" 720 690        
9 A" 108 104        

Unscaled Zero Point Vibrational Energy (zpe) 3307.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3172.1 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 QCISD(T)=FULL/cc-pVDZ
ABC
0.39659 0.05667 0.04958

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.164 -0.540 0.000
O2 0.000 0.938 0.000
N3 1.444 0.553 0.000
O4 2.106 1.557 0.000
O5 1.725 -0.615 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.88162.82843.88482.8901
O21.88161.49492.19502.3210
N32.82841.49491.20241.2010
O43.88482.19501.20242.2050
O52.89012.32101.20102.2050

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 113.294 O2 N3 O4 108.448
O2 N3 O5 118.436 O4 N3 O5 133.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability