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

using model chemistry: LSDA/3-21G

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/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 Ag 1549 1523 0.00      
2 Ag 767 755 0.00      
3 Ag 324 319 0.00      
4 Au 95 94 0.08      
5 Bu 1464 1440 368.94      
6 Bu 188 185 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 2193.7 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 2157.7 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/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (trans C2H)

Jump to S1C1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-256.991184
Energy at 298.15K-256.992085
HF Energy-256.991184
Nuclear repulsion energy96.101953
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/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 Ag 1549 1523 0.00      
2 Ag 767 755 0.00      
3 Ag 324 319 0.00      
4 Au 95 94 0.08      
5 Bu 1464 1440 368.94      
6 Bu 188 185 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 2193.7 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 2157.7 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/3-21G
ABC
1.76574 0.15081 0.13894

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.433 0.840 0.000
N2 0.433 -0.840 0.000
O3 0.433 1.680 0.000
O4 -0.433 -1.680 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4
N11.88971.20702.5201
N21.88972.52011.2070
O31.20702.52013.4705
O42.52011.20703.4705

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 106.861 N2 N1 O3 106.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.184      
2 N 0.184      
3 O -0.184      
4 O -0.184      


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 -22.491 -0.624 0.000
y -0.624 -22.566 0.000
z 0.000 0.000 -18.638
Traceless
 xyz
x -1.888 -0.624 0.000
y -0.624 -2.002 0.000
z 0.000 0.000 3.890
Polar
3z2-r27.781
x2-y20.076
xy-0.624
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> 73.937
(<r2>)1/2 8.599