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

using model chemistry: MP3=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-7016.756823
Energy at 298.15K-7016.755544
HF Energy-7016.364530
Nuclear repulsion energy180.515280
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 MP3=FULL/3-21G*
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' 1587 1587 701.11      
2 A' 506 506 34.65      
3 A' 235 235 23.94      

Unscaled Zero Point Vibrational Energy (zpe) 1164.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1164.5 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 MP3=FULL/3-21G*
ABC
2.61788 0.09256 0.08940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.501 -1.737 0.000
O2 -0.438 -2.442 0.000
I3 0.000 0.598 0.000

Atom - Atom Distances (Å)
  N1 O2 I3
N11.17412.3877
O21.17413.0714
I32.38773.0714

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 114.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability