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

using model chemistry: B2PLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-130.353480
Energy at 298.15K 
HF Energy-130.237961
Nuclear repulsion energy30.094150
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 B2PLYP/6-31G*
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' 2915 2767 166.37 189.51 0.34 0.50
2 A' 1620 1538 53.97 12.71 0.61 0.75
3 A' 1571 1492 11.56 20.26 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 3052.9 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 2897.8 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 B2PLYP/6-31G*
ABC
18.48126 1.39262 1.29504

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.947 0.918 0.000
N2 0.063 0.589 0.000
O3 0.063 -0.630 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06281.8482
N21.06281.2186
O31.84821.2186

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 108.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.290      
2 N -0.071      
3 O -0.219      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.463 0.903 0.000 1.719
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.931 -1.426 -0.001
y -1.426 -11.660 -0.001
z -0.001 -0.001 -10.378
Traceless
 xyz
x 0.088 -1.426 -0.001
y -1.426 -1.005 -0.001
z -0.001 -0.001 0.917
Polar
3z2-r21.834
x2-y20.729
xy-1.426
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.534 -0.460 0.000
y -0.460 2.099 -0.000
z 0.000 -0.000 0.851


<r2> (average value of r2) Å2
<r2> 14.263
(<r2>)1/2 3.777