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

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-335.066755
Energy at 298.15K-335.068602
HF Energy-335.066755
Nuclear repulsion energy158.287932
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 B3LYP/6-311G**
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 1856 1794 0.65      
2 A1 1018 984 46.78      
3 A1 410 397 2.60      
4 A1 241 233 0.17      
5 A2 230 222 0.00      
6 B1 136 132 0.00      
7 B2 1798 1739 563.52      
8 B2 730 706 2.41      
9 B2 398 384 986.54      

Unscaled Zero Point Vibrational Energy (zpe) 3408.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3295.3 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 B3LYP/6-311G**
ABC
1.68173 0.08956 0.08503

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.457
N2 0.000 1.184 -0.454
N3 0.000 -1.184 -0.454
O4 0.000 2.158 0.169
O5 0.000 -2.158 0.169

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.49391.49392.17702.1770
N21.49392.36801.15603.3994
N31.49392.36803.39941.1560
O42.17701.15603.39944.3158
O52.17703.39941.15604.3158

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 109.826 O1 N3 O5 109.826
N2 O1 N3 104.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.276      
2 N 0.241      
3 N 0.241      
4 O -0.103      
5 O -0.103      


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 -0.562 0.562
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.300 0.000 0.000
y 0.000 -27.952 0.000
z 0.000 0.000 -27.909
Traceless
 xyz
x 3.631 0.000 0.000
y 0.000 -1.848 0.000
z 0.000 0.000 -1.783
Polar
3z2-r2-3.566
x2-y23.653
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.714 0.000 0.000
y 0.000 7.850 0.000
z 0.000 0.000 2.562


<r2> (average value of r2) Å2
<r2> 115.831
(<r2>)1/2 10.762