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: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-334.932990
Energy at 298.15K-334.935167
HF Energy-334.932990
Nuclear repulsion energy161.633528
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/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 1931 1931 1.97      
2 A1 1095 1095 53.22      
3 A1 480 480 2.11      
4 A1 287 287 0.66      
5 A2 255 255 0.00      
6 B1 147 147 0.03      
7 B2 1872 1872 487.84      
8 B2 797 797 10.60      
9 B2 557 557 1010.64      

Unscaled Zero Point Vibrational Energy (zpe) 3710.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3710.5 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/6-311G*
ABC
1.76686 0.09390 0.08916

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.419
N2 0.000 1.148 -0.449
N3 0.000 -1.148 -0.449
O4 0.000 2.111 0.183
O5 0.000 -2.111 0.183

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.43951.43952.12462.1246
N21.43952.29601.15273.3203
N31.43952.29603.32031.1527
O42.12461.15273.32034.2230
O52.12463.32031.15274.2230

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 109.597 O1 N3 O5 109.597
N2 O1 N3 105.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.281      
2 N 0.276      
3 N 0.276      
4 O -0.136      
5 O -0.136      


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 -0.592 0.592
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.312 0.000 0.000
y 0.000 -28.743 0.000
z 0.000 0.000 -28.058
Traceless
 xyz
x 4.088 0.000 0.000
y 0.000 -2.558 0.000
z 0.000 0.000 -1.530
Polar
3z2-r2-3.060
x2-y24.431
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.699 0.000 0.000
y 0.000 7.091 0.000
z 0.000 0.000 2.461


<r2> (average value of r2) Å2
<r2> 111.442
(<r2>)1/2 10.557