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

using model chemistry: M06-2X/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G
 hartrees
Energy at 0K-332.917684
Energy at 298.15K-332.919707
HF Energy-332.917684
Nuclear repulsion energy154.386294
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 M06-2X/3-21G
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 1575 1510 0.02      
2 A1 1038 995 47.40      
3 A1 467 448 0.06      
4 A1 233 223 0.56      
5 A2 221 212 0.00      
6 B1 125 120 0.02      
7 B2 1514 1452 281.88      
8 B2 718 689 605.53      
9 B2 655 628 190.54      

Unscaled Zero Point Vibrational Energy (zpe) 3272.8 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 3137.6 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 M06-2X/3-21G
ABC
1.52669 0.08671 0.08205

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.492
N2 0.000 1.187 -0.473
N3 0.000 -1.187 -0.473
O4 0.000 2.201 0.168
O5 0.000 -2.201 0.168

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.52931.52932.22482.2248
N21.52932.37321.20033.4479
N31.52932.37323.44791.2003
O42.22481.20033.44794.4023
O52.22483.44791.20034.4023

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 108.583 O1 N3 O5 108.583
N2 O1 N3 101.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.287      
2 N 0.369      
3 N 0.369      
4 O -0.226      
5 O -0.226      


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 -0.796 0.796
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.200 0.000 0.000
y 0.000 -28.979 0.000
z 0.000 0.000 -27.966
Traceless
 xyz
x 4.273 0.000 0.000
y 0.000 -2.896 0.000
z 0.000 0.000 -1.377
Polar
3z2-r2-2.754
x2-y24.780
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.131 0.000 0.000
y 0.000 7.438 0.000
z 0.000 0.000 2.056


<r2> (average value of r2) Å2
<r2> 119.647
(<r2>)1/2 10.938