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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: MP4=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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-130.284047
Energy at 298.15K-130.285133
HF Energy-129.852159
Nuclear repulsion energy28.678856
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=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' 3737 3598        
2 A' 1249 1203        
3 A' 1137 1095        

Unscaled Zero Point Vibrational Energy (zpe) 3061.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2947.8 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=FULL/cc-pVTZ
ABC
21.37795 1.20346 1.13932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.765 0.000
O2 0.058 -0.563 0.000
H3 -0.870 -0.844 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32801.8566
O21.32800.9690
H31.85660.9690

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability