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

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-334.907159
Energy at 298.15K-334.909156
HF Energy-334.907159
Nuclear repulsion energy160.298625
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/cc-pVDZ
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 1909 1835 0.77      
2 A1 1055 1014 44.96      
3 A1 446 429 2.18      
4 A1 255 245 0.33      
5 A2 243 233 0.00      
6 B1 141 135 0.03      
7 B2 1850 1778 500.90      
8 B2 753 724 0.02      
9 B2 462 444 972.88      

Unscaled Zero Point Vibrational Energy (zpe) 3556.8 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3418.8 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/cc-pVDZ
ABC
1.72249 0.09246 0.08775

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.445
N2 0.000 1.154 -0.450
N3 0.000 -1.154 -0.450
O4 0.000 2.129 0.172
O5 0.000 -2.129 0.172

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.46041.46042.14662.1466
N21.46042.30821.15673.3417
N31.46042.30823.34171.1567
O42.14661.15673.34174.2584
O52.14663.34171.15674.2584

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 109.666 O1 N3 O5 109.666
N2 O1 N3 104.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.232      
2 N 0.204      
3 N 0.204      
4 O -0.087      
5 O -0.087      


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 -0.513 0.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.912 0.000 0.000
y 0.000 -27.861 0.000
z 0.000 0.000 -27.368
Traceless
 xyz
x 3.702 0.000 0.000
y 0.000 -2.221 0.000
z 0.000 0.000 -1.481
Polar
3z2-r2-2.963
x2-y23.949
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.593 0.000 0.000
y 0.000 7.297 0.000
z 0.000 0.000 2.376


<r2> (average value of r2) Å2
<r2> 112.552
(<r2>)1/2 10.609