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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: QCISD(TQ)/aug-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)/aug-cc-pVTZ
 hartrees
Energy at 0K-130.270837
Energy at 298.15K-130.271919
HF Energy-129.854333
Nuclear repulsion energy28.524127
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)/aug-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' 3699 3699        
2 A' 1234 1234        
3 A' 1115 1115        

Unscaled Zero Point Vibrational Energy (zpe) 3024.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3024.0 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)/aug-cc-pVTZ
ABC
21.36692 1.18876 1.12611

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.769 0.000
O2 0.058 -0.566 0.000
H3 -0.870 -0.854 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.33571.8697
O21.33570.9716
H31.86970.9716

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 107.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability