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

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-333.335330
Energy at 298.15K-333.337306
HF Energy-333.335330
Nuclear repulsion energy159.761819
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 LSDA/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 1839 1810 0.50      
2 A1 1033 1017 29.15      
3 A1 447 440 1.24      
4 A1 245 241 0.13      
5 A2 260 256 0.00      
6 B1 137 135 0.08      
7 B2 1784 1755 440.37      
8 B2 729 717 4.25      
9 B2 455 448 814.96      

Unscaled Zero Point Vibrational Energy (zpe) 3464.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 3409.3 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 LSDA/6-31G(2df,p)
ABC
1.69984 0.09219 0.08745

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.465
N2 0.000 1.146 -0.449
N3 0.000 -1.146 -0.449
O4 0.000 2.137 0.160
O5 0.000 -2.137 0.160

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.46541.46542.15872.1587
N21.46542.29131.16333.3386
N31.46542.29133.33861.1633
O42.15871.16333.33864.2740
O52.15873.33861.16334.2740

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 109.872 O1 N3 O5 109.872
N2 O1 N3 102.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.210      
2 N 0.213      
3 N 0.213      
4 O -0.109      
5 O -0.109      


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 -0.098 0.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.197 0.000 0.000
y 0.000 -27.356 0.000
z 0.000 0.000 -27.314
Traceless
 xyz
x 3.139 0.000 0.000
y 0.000 -1.601 0.000
z 0.000 0.000 -1.538
Polar
3z2-r2-3.076
x2-y23.160
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.274 0.000 0.000
y 0.000 7.869 0.000
z 0.000 0.000 2.884


<r2> (average value of r2) Å2
<r2> 112.821
(<r2>)1/2 10.622