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

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-334.976221
Energy at 298.15K-334.978411
HF Energy-334.976221
Nuclear repulsion energy161.886023
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/cc-pVTZ
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 1820 1.94      
2 A1 1090 1041 45.65      
3 A1 484 462 2.20      
4 A1 285 273 0.54      
5 A2 257 246 0.00      
6 B1 145 139 0.09      
7 B2 1849 1766 482.53      
8 B2 795 759 16.39      
9 B2 556 531 1025.46      

Unscaled Zero Point Vibrational Energy (zpe) 3683.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3518.2 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/cc-pVTZ
ABC
1.77528 0.09425 0.08950

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.423
N2 0.000 1.142 -0.447
N3 0.000 -1.142 -0.447
O4 0.000 2.109 0.180
O5 0.000 -2.109 0.180

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.43601.43602.12312.1231
N21.43602.28471.15243.3114
N31.43602.28473.31141.1524
O42.12311.15243.31144.2183
O52.12313.31141.15244.2183

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 109.739 O1 N3 O5 109.739
N2 O1 N3 105.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.166      
2 N 0.163      
3 N 0.163      
4 O -0.080      
5 O -0.080      


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 -0.517 0.517
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.452 0.000 0.000
y 0.000 -28.579 0.000
z 0.000 0.000 -27.958
Traceless
 xyz
x 3.816 0.000 0.000
y 0.000 -2.374 0.000
z 0.000 0.000 -1.442
Polar
3z2-r2-2.885
x2-y24.127
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.144 0.000 0.000
y 0.000 7.421 0.000
z 0.000 0.000 2.890


<r2> (average value of r2) Å2
<r2> 111.054
(<r2>)1/2 10.538