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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-130.209903
Energy at 298.15K 
HF Energy-129.814504
Nuclear repulsion energy29.987957
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 MP4/6-311G*
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' 2902 2783        
2 A' 1592 1527        
3 A' 1494 1433        

Unscaled Zero Point Vibrational Energy (zpe) 2994.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2871.7 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 MP4/6-311G*
ABC
18.63455 1.37982 1.28469

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.943 0.922 0.000
N2 0.063 0.592 0.000
O3 0.063 -0.633 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05911.8517
N21.05911.2244
O31.85171.2244

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 108.154
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability