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

using model chemistry: LSDA/cc-pVTZ

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/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 Ag 1889 1868 0.00      
2 Ag 787 778 0.00      
3 Ag 286 283 0.00      
4 Au 48 47 0.09      
5 Bu 1783 1763 675.07      
6 Bu 224 221 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 2507.6 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2480.3 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/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (trans C2H)

Jump to S1C1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-258.560307
Energy at 298.15K-258.561151
HF Energy-258.560307
Nuclear repulsion energy99.145693
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/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 Ag 1889 1868 0.00      
2 Ag 787 778 0.00      
3 Ag 286 283 0.00      
4 Au 48 47 0.09      
5 Bu 1783 1763 675.07      
6 Bu 224 221 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 2507.6 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2480.3 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/cc-pVTZ
ABC
1.93077 0.15679 0.14501

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.413 0.837 0.000
N2 0.413 -0.837 0.000
O3 0.413 1.643 0.000
O4 -0.413 -1.643 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4
N11.86681.15372.4807
N21.86682.48071.1537
O31.15372.48073.3889
O42.48071.15373.3889

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 108.094 N2 N1 O3 108.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.005      
2 N 0.005      
3 O -0.005      
4 O -0.005      


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 -22.823 -0.030 0.000
y -0.030 -22.435 0.000
z 0.000 0.000 -19.115
Traceless
 xyz
x -2.048 -0.030 0.000
y -0.030 -1.466 0.000
z 0.000 0.000 3.514
Polar
3z2-r27.028
x2-y2-0.388
xy-0.030
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> 71.539
(<r2>)1/2 8.458