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

using model chemistry: B3LYP/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 B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-334.996569
Energy at 298.15K-334.998531
HF Energy-334.996569
Nuclear repulsion energy159.125862
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 B3LYP/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 1843 1779 0.72      
2 A1 1035 999 32.69      
3 A1 438 423 1.79      
4 A1 253 244 0.16      
5 A2 245 236 0.00      
6 B1 139 134 0.04      
7 B2 1786 1723 472.85      
8 B2 741 715 0.61      
9 B2 450 434 913.90      

Unscaled Zero Point Vibrational Energy (zpe) 3464.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3343.0 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 B3LYP/6-31G(2df,p)
ABC
1.69692 0.09103 0.08639

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.455
N2 0.000 1.163 -0.452
N3 0.000 -1.163 -0.452
O4 0.000 2.146 0.168
O5 0.000 -2.146 0.168

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.47511.47512.16502.1650
N21.47512.32641.16173.3665
N31.47512.32643.36651.1617
O42.16501.16173.36654.2917
O52.16503.36651.16174.2917

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 109.816 O1 N3 O5 109.816
N2 O1 N3 104.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.272      
2 N 0.266      
3 N 0.266      
4 O -0.130      
5 O -0.130      


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 -0.311 0.311
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.132 0.000 0.000
y 0.000 -27.469 0.000
z 0.000 0.000 -27.288
Traceless
 xyz
x 3.247 0.000 0.000
y 0.000 -1.760 0.000
z 0.000 0.000 -1.487
Polar
3z2-r2-2.974
x2-y23.338
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.246 0.000 0.000
y 0.000 7.750 0.000
z 0.000 0.000 2.859


<r2> (average value of r2) Å2
<r2> 114.007
(<r2>)1/2 10.677