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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-334.970746
Energy at 298.15K-334.972742
HF Energy-334.970746
Nuclear repulsion energy160.393137
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 mPW1PW91/6-311G**
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 1900 1817 1.27      
2 A1 1062 1016 50.17      
3 A1 443 424 2.48      
4 A1 255 244 0.45      
5 A2 240 229 0.00      
6 B1 143 137 0.01      
7 B2 1842 1762 526.22      
8 B2 762 729 0.00      
9 B2 457 437 1025.99      

Unscaled Zero Point Vibrational Energy (zpe) 3551.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3398.0 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 mPW1PW91/6-311G**
ABC
1.74090 0.09221 0.08757

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.437
N2 0.000 1.160 -0.449
N3 0.000 -1.160 -0.449
O4 0.000 2.130 0.175
O5 0.000 -2.130 0.175

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.46021.46022.14582.1458
N21.46022.32101.15273.3488
N31.46022.32103.34881.1527
O42.14581.15273.34884.2594
O52.14583.34881.15274.2594

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 109.861 O1 N3 O5 109.861
N2 O1 N3 105.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.270      
2 N 0.258      
3 N 0.258      
4 O -0.123      
5 O -0.123      


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 -0.507 0.507
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.181 0.000 0.000
y 0.000 -28.231 0.000
z 0.000 0.000 -27.857
Traceless
 xyz
x 3.863 0.000 0.000
y 0.000 -2.211 0.000
z 0.000 0.000 -1.651
Polar
3z2-r2-3.303
x2-y24.050
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.721 0.000 0.000
y 0.000 7.484 0.000
z 0.000 0.000 2.515


<r2> (average value of r2) Å2
<r2> 112.978
(<r2>)1/2 10.629