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

using model chemistry: B2PLYP/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 B2PLYP/3-21G
 hartrees
Energy at 0K-129.581053
Energy at 298.15K 
HF Energy-129.491005
Nuclear repulsion energy28.753683
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/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' 2761 2761 148.60 172.51 0.34 0.51
2 A' 1521 1521 20.52 20.38 0.69 0.81
3 A' 1221 1221 11.78 6.12 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 2751.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2751.4 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/3-21G
ABC
17.96740 1.25956 1.17705

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.959 0.944 0.000
N2 0.064 0.622 0.000
O3 0.064 -0.662 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.07191.9037
N21.07191.2843
O31.90371.2843

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 107.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.270      
2 N -0.035      
3 O -0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.648 0.952 0.000 1.904
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.696 -1.541 -0.001
y -1.541 -11.740 -0.001
z -0.001 -0.001 -10.221
Traceless
 xyz
x 0.285 -1.541 -0.001
y -1.541 -1.281 -0.001
z -0.001 -0.001 0.997
Polar
3z2-r21.993
x2-y21.044
xy-1.541
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.180 -0.470 -0.000
y -0.470 1.954 -0.000
z -0.000 -0.000 0.600


<r2> (average value of r2) Å2
<r2> 14.887
(<r2>)1/2 3.858