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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: ROHF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at ROHF/cc-pVDZ
 hartrees
Energy at 0K-129.804853
Energy at 298.15K-129.805958
HF Energy-129.804853
Nuclear repulsion energy29.004500
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 ROHF/cc-pVDZ
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' 4056 3491 116.74      
2 A' 1353 1164 44.87      
3 A' 1277 1099 164.55      

Unscaled Zero Point Vibrational Energy (zpe) 3343.0 cm-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 2877.3 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 ROHF/cc-pVDZ
ABC
22.54884 1.22611 1.16288

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.057 0.758 0.000
O2 0.057 -0.556 0.000
H3 -0.848 -0.854 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.31391.8483
O21.31390.9522
H31.84830.9522

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 108.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.046      
2 O -0.236      
3 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.742 -0.901 0.000 1.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.363 1.694 -0.002
y 1.694 -11.824 -0.002
z -0.002 -0.002 -11.329
Traceless
 xyz
x 2.213 1.694 -0.002
y 1.694 -1.477 -0.002
z -0.002 -0.002 -0.736
Polar
3z2-r2-1.471
x2-y22.460
xy1.694
xz-0.002
yz-0.002


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> 14.760
(<r2>)1/2 3.842