return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-334.913323
Energy at 298.15K-334.915334
HF Energy-334.913323
Nuclear repulsion energy160.161590
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 mPW1PW91/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 1906 1826 0.81      
2 A1 1060 1016 44.67      
3 A1 447 429 2.13      
4 A1 257 246 0.35      
5 A2 243 233 0.00      
6 B1 142 136 0.03      
7 B2 1846 1769 500.30      
8 B2 756 724 0.06      
9 B2 471 451 968.75      

Unscaled Zero Point Vibrational Energy (zpe) 3563.3 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 3414.7 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 mPW1PW91/cc-pVDZ
ABC
1.72302 0.09226 0.08757

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.444
N2 0.000 1.155 -0.451
N3 0.000 -1.155 -0.451
O4 0.000 2.131 0.172
O5 0.000 -2.131 0.172

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.46091.46092.14862.1486
N21.46092.31081.15793.3453
N31.46092.31083.34531.1579
O42.14861.15793.34534.2628
O52.14863.34531.15794.2628

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 109.713 O1 N3 O5 109.713
N2 O1 N3 104.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.232      
2 N 0.207      
3 N 0.207      
4 O -0.091      
5 O -0.091      


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 -0.493 0.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.954 0.000 0.000
y 0.000 -27.929 0.000
z 0.000 0.000 -27.427
Traceless
 xyz
x 3.724 0.000 0.000
y 0.000 -2.238 0.000
z 0.000 0.000 -1.486
Polar
3z2-r2-2.972
x2-y23.975
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.599 0.000 0.000
y 0.000 7.323 0.000
z 0.000 0.000 2.385


<r2> (average value of r2) Å2
<r2> 112.778
(<r2>)1/2 10.620