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All results from a given calculation for ONNO (NO dimer)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes trans C2H 1Ag

Conformer 1 (cis C2V)

Jump to S1C2
Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1889 1858 0.00      
2 Ag 794 781 0.00      
3 Ag 282 277 0.00      
4 Au 46 45 0.02      
5 Bu 1793 1764 560.90      
6 Bu 225 221 2.15      

Unscaled Zero Point Vibrational Energy (zpe) 2513.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2473.5 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 LSDA/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (trans C2H)

Jump to S1C1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-258.468975
Energy at 298.15K-258.469809
HF Energy-258.468975
Nuclear repulsion energy99.099808
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 LSDA/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1889 1858 0.00      
2 Ag 794 781 0.00      
3 Ag 282 277 0.00      
4 Au 46 45 0.02      
5 Bu 1793 1764 560.90      
6 Bu 225 221 2.15      

Unscaled Zero Point Vibrational Energy (zpe) 2513.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2473.5 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 LSDA/6-31G(2df,p)
ABC
1.91900 0.15793 0.14592

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.415 0.828 0.000
N2 0.415 -0.828 0.000
O3 0.415 1.640 0.000
O4 -0.415 -1.640 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4
N11.85151.16062.4676
N21.85152.46761.1606
O31.16062.46763.3829
O42.46761.16063.3829

picture of NO dimer state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 107.799 N2 N1 O3 107.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.045      
2 N 0.045      
3 O -0.045      
4 O -0.045      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.288 0.055 0.000
y 0.055 -21.770 0.000
z 0.000 0.000 -18.871
Traceless
 xyz
x -1.968 0.055 0.000
y 0.055 -1.190 0.000
z 0.000 0.000 3.158
Polar
3z2-r26.316
x2-y2-0.519
xy0.055
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> 70.876
(<r2>)1/2 8.419