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All results from a given calculation for NO (Nitric oxide)

using model chemistry: ROHF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at ROHF/daug-cc-pVTZ
 hartrees
Energy at 0K-129.294071
Energy at 298.15K-129.293874
HF Energy-129.294071
Nuclear repulsion energy26.607354
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 ROHF/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2242 2242 94.92      

Unscaled Zero Point Vibrational Energy (zpe) 1120.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1120.9 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 ROHF/daug-cc-pVTZ
B
1.82016

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.520
N2 0.000 0.000 -0.594

Atom - Atom Distances (Å)
  O1 N2
O11.1138
N21.1138

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.022      
2 N 0.022      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.134 0.134
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.649 0.000 0.000
y 0.000 -9.613 0.000
z 0.000 0.000 -11.320
Traceless
 xyz
x -0.182 0.000 0.000
y 0.000 1.372 0.000
z 0.000 0.000 -1.190
Polar
3z2-r2-2.380
x2-y2-1.036
xy0.000
xz0.000
yz0.000


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> 11.205
(<r2>)1/2 3.347