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

using model chemistry: B3LYPultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/3-21G
 hartrees
Energy at 0K-129.725445
Energy at 298.15K 
HF Energy-129.725445
Nuclear repulsion energy29.183009
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 B3LYPultrafine/3-21G
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' 2650 2557 179.29 170.62 0.34 0.50
2 A' 1536 1482 22.88 21.18 0.68 0.81
3 A' 1358 1310 25.23 9.48 0.73 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2771.8 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2674.5 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 B3LYPultrafine/3-21G
ABC
17.78959 1.30526 1.21604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.965 0.944 0.000
N2 0.064 0.609 0.000
O3 0.064 -0.651 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.08301.8985
N21.08301.2593
O31.89851.2593

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 108.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.263      
2 N -0.017      
3 O -0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.582 0.937 0.000 1.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.661 -1.474 0.000
y -1.474 -11.740 0.000
z 0.000 0.000 -10.179
Traceless
 xyz
x 0.298 -1.474 0.000
y -1.474 -1.319 0.000
z 0.000 0.000 1.021
Polar
3z2-r22.042
x2-y21.078
xy-1.474
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.230 -0.501 0.000
y -0.501 1.974 0.000
z 0.000 0.000 0.591


<r2> (average value of r2) Å2
<r2> 14.648
(<r2>)1/2 3.827