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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-333.329566
Energy at 298.15K-333.331432
HF Energy-333.329566
Nuclear repulsion energy158.746289
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/6-31+G**
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 1812 0.12      
2 A1 1012 997 37.84      
3 A1 425 419 2.34      
4 A1 240 236 0.22      
5 A2 246 242 0.00      
6 B1 137 135 0.03      
7 B2 1789 1763 533.11      
8 B2 714 703 2.47      
9 B2 400 394 943.51      

Unscaled Zero Point Vibrational Energy (zpe) 3400.9 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3349.9 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/6-31+G**
ABC
1.68532 0.09078 0.08614

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.457
N2 0.000 1.161 -0.453
N3 0.000 -1.161 -0.453
O4 0.000 2.150 0.168
O5 0.000 -2.150 0.168

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.47571.47572.16972.1697
N21.47572.32281.16813.3696
N31.47572.32283.36961.1681
O42.16971.16813.36964.3008
O52.16973.36961.16814.3008

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 109.760 O1 N3 O5 109.760
N2 O1 N3 103.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.051      
2 N -0.099      
3 N -0.099      
4 O 0.073      
5 O 0.073      


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 -0.323 0.323
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.082 0.000 0.000
y 0.000 -28.325 0.000
z 0.000 0.000 -28.729
Traceless
 xyz
x 3.445 0.000 0.000
y 0.000 -1.420 0.000
z 0.000 0.000 -2.026
Polar
3z2-r2-4.051
x2-y23.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.678 0.000 0.000
y 0.000 8.850 0.000
z 0.000 0.000 3.608


<r2> (average value of r2) Å2
<r2> 114.973
(<r2>)1/2 10.723