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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: MP3=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 MP3=FULL/3-21G
 hartrees
Energy at 0K-129.266337
Energy at 298.15K-129.267409
HF Energy-129.080710
Nuclear repulsion energy26.956883
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 MP3=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' 3496 3496 17.57      
2 A' 1240 1240 34.85      
3 A' 1041 1041 137.64      

Unscaled Zero Point Vibrational Energy (zpe) 2888.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2888.3 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 MP3=FULL/3-21G
ABC
20.18529 1.04874 0.99694

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.060 0.819 0.000
O2 0.060 -0.605 0.000
H3 -0.894 -0.888 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.42431.9554
O21.42430.9945
H31.95540.9945

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability