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All results from a given calculation for INO (Nitrosyl iodide)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-426.863475
Energy at 298.15K-426.862194
HF Energy-425.919956
Nuclear repulsion energy99.156951
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/Def2TZVPP
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' 1875 1784 529.32      
2 A' 495 471 30.11      
3 A' 235 223 26.65      

Unscaled Zero Point Vibrational Energy (zpe) 1302.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1238.9 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/Def2TZVPP
ABC
2.83412 0.09223 0.08932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.481 -1.746 0.000
O2 -0.421 -2.442 0.000
I3 0.000 0.599 0.000

Atom - Atom Distances (Å)
  N1 O2 I3
N11.13972.3936
O21.13973.0707
I32.39363.0707

picture of Nitrosyl iodide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 I3 116.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability