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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: ROMP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at ROMP2/TZVP
 hartrees
Energy at 0K-130.164455
Energy at 298.15K-130.165540
HF Energy-129.839443
Nuclear repulsion energy28.671950
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 ROMP2/TZVP
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' 3744 3744        
2 A' 1229 1229        
3 A' 1136 1136        

Unscaled Zero Point Vibrational Energy (zpe) 3054.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3054.7 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 ROMP2/TZVP
ABC
21.22426 1.20414 1.13949

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.764 0.000
O2 0.058 -0.563 0.000
H3 -0.873 -0.842 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32771.8567
O21.32770.9717
H31.85670.9717

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.014      
2 O -0.318      
3 H 0.304      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 15.066
(<r2>)1/2 3.881