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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-2702.140962
Energy at 298.15K-2702.144423
HF Energy-2701.611102
Nuclear repulsion energy135.670012
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 MP2/aug-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' 1865 1789 519.24      
2 A' 530 508 51.97      
3 A' 266 256 41.74      

Unscaled Zero Point Vibrational Energy (zpe) 1330.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1276.1 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 MP2/aug-cc-pVDZ
ABC
2.78771 0.11783 0.11306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.486 -1.399 0.000
Br2 0.000 0.759 0.000
O3 -0.426 -2.098 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.21211.1496
Br22.21212.8892
O31.14962.8892

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 114.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability