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

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-334.898504
Energy at 298.15K-334.900595
HF Energy-334.898504
Nuclear repulsion energy161.187561
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 B1B95/6-31G(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 1886 1807 1.19      
2 A1 1073 1028 34.98      
3 A1 471 451 1.60      
4 A1 264 253 0.33      
5 A2 255 244 0.00      
6 B1 144 138 0.10      
7 B2 1829 1751 445.13      
8 B2 767 735 1.09      
9 B2 509 488 942.63      

Unscaled Zero Point Vibrational Energy (zpe) 3599.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3446.8 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 B1B95/6-31G(2df,p)
ABC
1.74984 0.09364 0.08889

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
N2 0.000 1.141 -0.447
N3 0.000 -1.141 -0.447
O4 0.000 2.118 0.172
O5 0.000 -2.118 0.172

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.44501.44502.13522.1352
N21.44502.28211.15703.3177
N31.44502.28213.31771.1570
O42.13521.15703.31774.2368
O52.13523.31771.15704.2368

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 109.799 O1 N3 O5 109.799
N2 O1 N3 104.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.294      
2 N 0.311      
3 N 0.311      
4 O -0.164      
5 O -0.164      


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 -0.290 0.290
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.055 0.000 0.000
y 0.000 -27.624 0.000
z 0.000 0.000 -27.209
Traceless
 xyz
x 3.361 0.000 0.000
y 0.000 -1.992 0.000
z 0.000 0.000 -1.369
Polar
3z2-r2-2.738
x2-y23.569
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.249 0.000 0.000
y 0.000 7.419 0.000
z 0.000 0.000 2.822


<r2> (average value of r2) Å2
<r2> 111.270
(<r2>)1/2 10.548