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

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-333.405867
Energy at 298.15K-333.407716
HF Energy-333.405867
Nuclear repulsion energy158.726331
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/6-311G**
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 1857 1834 0.27      
2 A1 1009 997 43.95      
3 A1 415 410 2.04      
4 A1 231 228 0.10      
5 A2 247 244 0.00      
6 B1 135 134 0.00      
7 B2 1801 1779 545.30      
8 B2 716 707 7.76      
9 B2 394 389 876.19      

Unscaled Zero Point Vibrational Energy (zpe) 3402.2 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 3360.4 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/6-311G**
ABC
1.67508 0.09046 0.08582

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.475
N2 0.000 1.168 -0.450
N3 0.000 -1.168 -0.450
O4 0.000 2.152 0.157
O5 0.000 -2.152 0.157

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.49011.49012.17532.1753
N21.49012.33671.15563.3752
N31.49012.33673.37521.1556
O42.17531.15563.37524.3038
O52.17533.37521.15564.3038

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 109.967 O1 N3 O5 109.967
N2 O1 N3 103.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.231      
2 N 0.197      
3 N 0.197      
4 O -0.082      
5 O -0.082      


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 -0.342 0.342
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.450 0.000 0.000
y 0.000 -27.806 0.000
z 0.000 0.000 -28.030
Traceless
 xyz
x 3.468 0.000 0.000
y 0.000 -1.566 0.000
z 0.000 0.000 -1.902
Polar
3z2-r2-3.805
x2-y23.356
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.758 0.000 0.000
y 0.000 8.018 0.000
z 0.000 0.000 2.599


<r2> (average value of r2) Å2
<r2> 114.946
(<r2>)1/2 10.721