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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-2699.623674
Energy at 298.15K-2699.627136
HF Energy-2699.102622
Nuclear repulsion energy136.000773
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=FULL/6-31+G**
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' 1855 1743 549.12      
2 A' 537 504 62.81      
3 A' 268 252 45.14      

Unscaled Zero Point Vibrational Energy (zpe) 1330.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1249.4 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=FULL/6-31+G**
ABC
2.79826 0.11856 0.11374

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.486 -1.386 0.000
Br2 0.000 0.757 0.000
O3 -0.425 -2.098 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.19671.1561
Br22.19672.8856
O31.15612.8856

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 115.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability