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

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-333.090293
Energy at 298.15K-333.091925
HF Energy-333.090293
Nuclear repulsion energy148.340148
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 BLYP/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 A1 1430 1420 0.46      
2 A1 923 917 31.00      
3 A1 377 374 0.03      
4 A1 173 172 0.05      
5 A2 200 199 0.00      
6 B1 108 107 0.00      
7 B2 1369 1360 358.29      
8 B2 603 599 369.57      
9 B2 548 544 188.61      

Unscaled Zero Point Vibrational Energy (zpe) 2865.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 2846.4 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 BLYP/3-21G*
ABC
1.35987 0.07992 0.07549

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.578
N2 0.000 1.236 -0.481
N3 0.000 -1.236 -0.481
O4 0.000 2.293 0.132
O5 0.000 -2.293 0.132

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.62811.62812.33572.3357
N21.62812.47191.22173.5815
N31.62812.47193.58151.2217
O42.33571.22173.58154.5852
O52.33573.58151.22174.5852

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 109.260 O1 N3 O5 109.260
N2 O1 N3 98.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.195      
2 N 0.284      
3 N 0.284      
4 O -0.187      
5 O -0.187      


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 -0.497 0.497
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.990 0.000 0.000
y 0.000 -27.355 0.000
z 0.000 0.000 -27.158
Traceless
 xyz
x 3.266 0.000 0.000
y 0.000 -1.781 0.000
z 0.000 0.000 -1.485
Polar
3z2-r2-2.970
x2-y23.365
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.161 0.000 0.000
y 0.000 8.795 0.000
z 0.000 0.000 2.197


<r2> (average value of r2) Å2
<r2> 128.026
(<r2>)1/2 11.315