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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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=FULLultrafine/STO-3G
 hartrees
Energy at 0K-128.540604
Energy at 298.15K 
HF Energy-128.486689
Nuclear repulsion energy28.360050
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=FULLultrafine/STO-3G
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' 3033 3033 134.75 63.49 0.33 0.49
2 A' 1581 1581 17.57 12.29 0.67 0.81
3 A' 1500 1500 1.81 2.30 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 3056.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3056.8 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=FULLultrafine/STO-3G
ABC
16.10496 1.23965 1.15105

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.012 0.936 0.000
N2 0.067 0.629 0.000
O3 0.067 -0.667 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.12201.9327
N21.12201.2959
O31.93271.2959

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 105.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.118      
2 N -0.068      
3 O -0.050      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.231 0.204 0.000 1.248
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.754 -1.124 -0.001
y -1.124 -10.959 -0.001
z -0.001 -0.001 -9.277
Traceless
 xyz
x 0.364 -1.124 -0.001
y -1.124 -1.444 -0.001
z -0.001 -0.001 1.080
Polar
3z2-r22.160
x2-y21.205
xy-1.124
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.755 -0.388 -0.000
y -0.388 1.257 -0.000
z -0.000 -0.000 0.388


<r2> (average value of r2) Å2
<r2> 14.540
(<r2>)1/2 3.813