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

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-130.494116
Energy at 298.15K 
HF Energy-130.494116
Nuclear repulsion energy30.038554
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 BLYP/6-311G*
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' 2585 2579 270.11 248.55 0.35 0.52
2 A' 1574 1570 53.95 16.52 0.67 0.80
3 A' 1520 1516 48.78 35.53 0.65 0.78

Unscaled Zero Point Vibrational Energy (zpe) 2839.6 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 2832.5 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 BLYP/6-311G*
ABC
17.90270 1.39295 1.29240

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.964 0.934 0.000
N2 0.064 0.586 0.000
O3 0.064 -0.630 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.08571.8715
N21.08571.2163
O31.87151.2163

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 108.652
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.241      
2 N -0.102      
3 O -0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.383 0.830 0.000 1.613
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.048 -1.324 0.000
y -1.324 -11.895 0.000
z 0.000 0.000 -10.411
Traceless
 xyz
x 0.105 -1.324 0.000
y -1.324 -1.166 0.000
z 0.000 0.000 1.060
Polar
3z2-r22.121
x2-y20.847
xy-1.324
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.639 -0.541 0.000
y -0.541 2.231 0.000
z 0.000 0.000 0.869


<r2> (average value of r2) Å2
<r2> 14.389
(<r2>)1/2 3.793