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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-130.172507
Energy at 298.15K-130.173586
HF Energy-129.825042
Nuclear repulsion energy28.279158
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)=FULL/aug-cc-pVDZ
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' 3676 3676        
2 A' 1224 1224        
3 A' 1090 1090        

Unscaled Zero Point Vibrational Energy (zpe) 2995.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2995.0 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)=FULL/aug-cc-pVDZ
ABC
21.09195 1.16694 1.10576

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.776 0.000
O2 0.058 -0.572 0.000
H3 -0.875 -0.856 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.34871.8807
O21.34870.9759
H31.88070.9759

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability