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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-129.280266
Energy at 298.15K-129.281336
HF Energy-129.080231
Nuclear repulsion energy26.785518
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/3-21G
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' 3397 3325        
2 A' 1204 1179        
3 A' 1050 1028        

Unscaled Zero Point Vibrational Energy (zpe) 2825.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2765.6 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/3-21G
ABC
19.75787 1.03630 0.98466

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.060 0.824 0.000
O2 0.060 -0.610 0.000
H3 -0.903 -0.885 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.43371.9616
O21.43371.0016
H31.96161.0016

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 105.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability