return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3B3
 hartrees
Energy at 0K-130.412517
Energy at 298.15K-130.408733
HF Energy-130.468131
Nuclear repulsion energy30.292735
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 B3LYP/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' 2819 2707 187.77 184.63 0.33 0.50
2 A' 1687 1620 80.23 13.95 0.72 0.84
3 A' 1587 1524 7.56 23.75 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 3046.4 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 2925.5 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 B3LYP/6-31G*
ABC
18.31922 1.41540 1.31389

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.953 0.920 0.000
N2 0.064 0.583 0.000
O3 0.064 -0.625 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.07071.8490
N21.07071.2074
O31.84901.2074

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 108.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.277      
2 N -0.061      
3 O -0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.399 0.867 0.000 1.646
CHELPG -1.320 0.909 0.000 1.603
AIM -0.021 -0.748 0.000 0.748
ESP -1.318 0.881 0.000 1.585


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> 14.153
(<r2>)1/2 3.762