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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-130.178039
Energy at 298.15K-130.179125
HF Energy-129.836890
Nuclear repulsion energy28.604392
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 MP4/6-311G**
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' 3767 3653        
2 A' 1238 1200        
3 A' 1144 1110        

Unscaled Zero Point Vibrational Energy (zpe) 3074.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2981.1 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 MP4/6-311G**
ABC
21.22565 1.19650 1.13265

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.767 0.000
O2 0.058 -0.566 0.000
H3 -0.872 -0.836 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.33291.8528
O21.33290.9684
H31.85280.9684

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability