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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: QCISD(TQ)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at QCISD(TQ)/cc-pVTZ
 hartrees
Energy at 0K-130.259880
Energy at 298.15K-130.260964
HF Energy-129.851919
Nuclear repulsion energy28.556762
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 QCISD(TQ)/cc-pVTZ
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' 3726 3726        
2 A' 1244 1244        
3 A' 1123 1123        

Unscaled Zero Point Vibrational Energy (zpe) 3046.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3046.6 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 QCISD(TQ)/cc-pVTZ
ABC
21.32993 1.19163 1.12858

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.768 0.000
O2 0.058 -0.567 0.000
H3 -0.870 -0.846 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.33481.8620
O21.33480.9695
H31.86200.9695

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability