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All results from a given calculation for BrNO (Nitrosyl bromide)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2702.396024
Energy at 298.15K-2702.399558
HF Energy-2701.720191
Nuclear repulsion energy141.362359
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/aug-cc-pVTZ
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' 1898 1816 902.19      
2 A' 589 564 84.55      
3 A' 294 281 57.57      

Unscaled Zero Point Vibrational Energy (zpe) 1390.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1330.7 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 CCD/aug-cc-pVTZ
ABC
2.86254 0.12932 0.12373

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.480 -1.326 0.000
Br2 0.000 0.724 0.000
O3 -0.420 -2.009 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.10551.1307
Br22.10552.7655
O31.13072.7655

picture of Nitrosyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 113.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability