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

using model chemistry: M06-2X/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-334.867312
Energy at 298.15K-334.869570
HF Energy-334.867312
Nuclear repulsion energy162.143334
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 M06-2X/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 A1 1918 1827 1.74      
2 A1 1111 1058 35.77      
3 A1 506 482 1.29      
4 A1 295 281 0.49      
5 A2 266 253 0.00      
6 B1 146 139 0.14      
7 B2 1858 1770 418.59      
8 B2 805 767 21.35      
9 B2 608 579 913.33      

Unscaled Zero Point Vibrational Energy (zpe) 3756.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 3577.5 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 M06-2X/6-31G(2df,p)
ABC
1.77577 0.09486 0.09005

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.422
N2 0.000 1.133 -0.447
N3 0.000 -1.133 -0.447
O4 0.000 2.105 0.180
O5 0.000 -2.105 0.180

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.42811.42812.11902.1190
N21.42812.26561.15723.2982
N31.42812.26563.29821.1572
O42.11901.15723.29824.2103
O52.11903.29821.15724.2103

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 109.658 O1 N3 O5 109.658
N2 O1 N3 104.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.322      
2 N 0.345      
3 N 0.345      
4 O -0.185      
5 O -0.185      


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 -0.341 0.341
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.219 0.000 0.000
y 0.000 -28.024 0.000
z 0.000 0.000 -27.411
Traceless
 xyz
x 3.499 0.000 0.000
y 0.000 -2.209 0.000
z 0.000 0.000 -1.290
Polar
3z2-r2-2.580
x2-y23.806
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.223 0.000 0.000
y 0.000 7.067 0.000
z 0.000 0.000 2.757


<r2> (average value of r2) Å2
<r2> 110.201
(<r2>)1/2 10.498