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

using model chemistry: BLYP/6-31G

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/6-31G
 hartrees
Energy at 0K-334.848203
Energy at 298.15K-334.849733
HF Energy-334.848203
Nuclear repulsion energy148.370940
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/6-31G
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 1623 1611 0.32      
2 A1 862 856 36.19      
3 A1 349 346 0.75      
4 A1 175 174 0.00      
5 A2 199 198 0.00      
6 B1 111 111 0.04      
7 B2 1566 1554 572.61      
8 B2 585 580 46.34      
9 B2 461 457 571.90      

Unscaled Zero Point Vibrational Energy (zpe) 2965.1 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2942.6 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/6-31G
ABC
1.38656 0.07887 0.07462

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.573
N2 0.000 1.262 -0.477
N3 0.000 -1.262 -0.477
O4 0.000 2.300 0.131
O5 0.000 -2.300 0.131

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.64111.64112.34162.3416
N21.64112.52361.20253.6128
N31.64112.52363.61281.2025
O42.34161.20253.61284.5991
O52.34163.61281.20254.5991

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 109.902 O1 N3 O5 109.902
N2 O1 N3 100.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.265      
2 N 0.272      
3 N 0.272      
4 O -0.140      
5 O -0.140      


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 -0.697 0.697
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.635 0.000 0.000
y 0.000 -27.829 0.000
z 0.000 0.000 -28.129
Traceless
 xyz
x 3.344 0.000 0.000
y 0.000 -1.447 0.000
z 0.000 0.000 -1.897
Polar
3z2-r2-3.794
x2-y23.194
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.447 0.000 0.000
y 0.000 9.643 0.000
z 0.000 0.000 2.643


<r2> (average value of r2) Å2
<r2> 129.753
(<r2>)1/2 11.391