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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-130.408343
Energy at 298.15K-130.409428
HF Energy-130.276982
Nuclear repulsion energy28.720567
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 B2PLYP=FULL/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' 3700 3536 76.33      
2 A' 1244 1189 0.13      
3 A' 1130 1081 179.57      

Unscaled Zero Point Vibrational Energy (zpe) 3036.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2902.7 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 B2PLYP=FULL/cc-pVTZ
ABC
21.69011 1.20644 1.14287

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.764 0.000
O2 0.058 -0.561 0.000
H3 -0.865 -0.862 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32441.8692
O21.32440.9702
H31.86920.9702

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 108.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability