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

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-334.866295
Energy at 298.15K-334.868322
HF Energy-334.866295
Nuclear repulsion energy160.100243
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 B3PW91/6-31G(2df,p)
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 1863 1791 0.94      
2 A1 1056 1015 33.37      
3 A1 454 436 1.67      
4 A1 257 248 0.24      
5 A2 252 242 0.00      
6 B1 142 136 0.07      
7 B2 1806 1736 459.16      
8 B2 753 724 0.06      
9 B2 477 458 926.77      

Unscaled Zero Point Vibrational Energy (zpe) 3529.9 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 3393.6 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 B3PW91/6-31G(2df,p)
ABC
1.72275 0.09228 0.08759

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.448
N2 0.000 1.152 -0.450
N3 0.000 -1.152 -0.450
O4 0.000 2.133 0.169
O5 0.000 -2.133 0.169

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45991.45992.15102.1510
N21.45992.30311.16023.3423
N31.45992.30313.34231.1602
O42.15101.16023.34234.2658
O52.15103.34231.16024.2658

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 109.833 O1 N3 O5 109.833
N2 O1 N3 104.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.291      
2 N 0.303      
3 N 0.303      
4 O -0.157      
5 O -0.157      


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 -0.277 0.277
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.101 0.000 0.000
y 0.000 -27.504 0.000
z 0.000 0.000 -27.232
Traceless
 xyz
x 3.267 0.000 0.000
y 0.000 -1.838 0.000
z 0.000 0.000 -1.429
Polar
3z2-r2-2.857
x2-y23.403
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.268 0.000 0.000
y 0.000 7.629 0.000
z 0.000 0.000 2.864


<r2> (average value of r2) Å2
<r2> 112.660
(<r2>)1/2 10.614