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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: TPSSh/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/Def2TZVPP
 hartrees
Energy at 0K-130.530124
Energy at 298.15K 
HF Energy-130.530124
Nuclear repulsion energy30.442568
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 TPSSh/Def2TZVPP
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' 2811 2811 182.77 256.58 0.32 0.49
2 A' 1649 1649 90.22 16.71 0.72 0.84
3 A' 1557 1557 6.60 22.96 0.57 0.72

Unscaled Zero Point Vibrational Energy (zpe) 3008.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3008.1 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 TPSSh/Def2TZVPP
ABC
18.53910 1.42909 1.32681

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.947 0.921 0.000
N2 0.063 0.579 0.000
O3 0.063 -0.622 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06681.8440
N21.06681.2010
O31.84401.2010

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 108.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.146      
2 N 0.024      
3 O -0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.377 0.868 0.000 1.628
CHELPG        
AIM        
ESP        


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 1.930 -0.459 0.000
y -0.459 2.502 0.000
z 0.000 0.000 1.210


<r2> (average value of r2) Å2
<r2> 14.200
(<r2>)1/2 3.768