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

using model chemistry: PBEPBE/TZVP

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/TZVP
 hartrees
Energy at 0K-334.798902
Energy at 298.15K-334.800548
HF Energy-334.798902
Nuclear repulsion energy155.290185
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/TZVP
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 1791 1771 0.08      
2 A1 959 948 42.25      
3 A1 367 363 3.09      
4 A1 210 208 0.04      
5 A2 225 222 0.00      
6 B1 127 125 0.06      
7 B2 1739 1720 658.26      
8 B2 677 669 13.21      
9 B2 345 341 892.04      

Unscaled Zero Point Vibrational Energy (zpe) 3219.3 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 3183.2 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/TZVP
ABC
1.59186 0.08601 0.08161

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.501
N2 0.000 1.210 -0.457
N3 0.000 -1.210 -0.457
O4 0.000 2.201 0.150
O5 0.000 -2.201 0.150

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.54341.54342.22902.2290
N21.54342.41971.16243.4646
N31.54342.41973.46461.1624
O42.22901.16243.46464.4023
O52.22903.46461.16244.4023

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 110.132 O1 N3 O5 110.132
N2 O1 N3 103.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.180      
2 N 0.062      
3 N 0.062      
4 O 0.028      
5 O 0.028      


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 -0.523 0.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.787 0.000 0.000
y 0.000 -27.325 0.000
z 0.000 0.000 -28.378
Traceless
 xyz
x 3.065 0.000 0.000
y 0.000 -0.743 0.000
z 0.000 0.000 -2.322
Polar
3z2-r2-4.645
x2-y22.538
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.287 0.000 0.000
y 0.000 9.155 0.000
z 0.000 0.000 3.206


<r2> (average value of r2) Å2
<r2> 120.066
(<r2>)1/2 10.957