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All results from a given calculation for ONONO (Nitrosyl nitrite)

using model chemistry: PBEPBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-334.800466
Energy at 298.15K-334.802179
HF Energy-334.800466
Nuclear repulsion energy155.956018
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 PBEPBE/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 A1 1783 1771 0.02      
2 A1 968 961 34.12      
3 A1 380 378 2.39      
4 A1 214 213 0.00      
5 A2 233 231 0.00      
6 B1 126 125 0.01      
7 B2 1732 1720 586.48      
8 B2 683 679 14.41      
9 B2 372 369 856.56      

Unscaled Zero Point Vibrational Energy (zpe) 3245.3 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 3222.9 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 PBEPBE/cc-pVTZ
ABC
1.60103 0.08705 0.08256

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.497
N2 0.000 1.198 -0.457
N3 0.000 -1.198 -0.457
O4 0.000 2.190 0.151
O5 0.000 -2.190 0.151

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.53151.53152.21712.2171
N21.53152.39661.16353.4425
N31.53152.39663.44251.1635
O42.21711.16353.44254.3801
O52.21713.44251.16354.3801

picture of Nitrosyl nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 109.957 O1 N3 O5 109.957
N2 O1 N3 102.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.175      
2 N 0.117      
3 N 0.117      
4 O -0.029      
5 O -0.029      


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 -0.421 0.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.538 0.000 0.000
y 0.000 -27.065 0.000
z 0.000 0.000 -27.724
Traceless
 xyz
x 2.857 0.000 0.000
y 0.000 -0.934 0.000
z 0.000 0.000 -1.923
Polar
3z2-r2-3.846
x2-y22.528
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.188 0.000 0.000
y 0.000 8.797 0.000
z 0.000 0.000 3.098


<r2> (average value of r2) Å2
<r2> 118.625
(<r2>)1/2 10.892