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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at CBS-Q
 hartrees
Energy at 0K-130.280139
Energy at 298.15K-130.276332
HF Energy-129.794228
Nuclear repulsion energy29.089528
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 CBS-Q
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' 4017 4017 86.50      
2 A' 1376 1376 49.53      
3 A' 1297 1297 179.83      

Unscaled Zero Point Vibrational Energy (zpe) 3345.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3345.2 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 CBS-Q
ABC
21.71474 1.20700 1.14345

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.056 0.760 0.000
O2 0.056 -0.555 0.000
H3 -0.836 -0.880 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.31501.8670
O21.31500.9494
H31.86700.9494

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 110.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability