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

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-333.394046
Energy at 298.15K-333.396534
HF Energy-333.394046
Nuclear repulsion energy166.248732
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 HF/aug-cc-pVTZ
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 2061 1877 5.49      
2 A1 1227 1117 42.97      
3 A1 576 524 1.36      
4 A1 330 301 1.83      
5 A2 254 231 0.00      
6 B1 161 146 0.37      
7 B2 1996 1817 488.54      
8 B2 938 854 322.37      
9 B2 757 689 738.92      

Unscaled Zero Point Vibrational Energy (zpe) 4149.7 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 3777.9 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 HF/aug-cc-pVTZ
ABC
1.93625 0.09897 0.09416

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.380
N2 0.000 1.111 -0.433
N3 0.000 -1.111 -0.433
O4 0.000 2.060 0.189
O5 0.000 -2.060 0.189

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.37701.37702.06892.0689
N21.37702.22231.13463.2316
N31.37702.22233.23161.1346
O42.06891.13463.23164.1200
O52.06893.23161.13464.1200

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 110.554 O1 N3 O5 110.554
N2 O1 N3 107.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.177      
2 N 0.428      
3 N 0.428      
4 O -0.340      
5 O -0.340      


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 -0.547 0.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.409 0.000 0.000
y 0.000 -29.655 0.000
z 0.000 0.000 -28.200
Traceless
 xyz
x 4.519 0.000 0.000
y 0.000 -3.351 0.000
z 0.000 0.000 -1.168
Polar
3z2-r2-2.337
x2-y25.247
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.714 0.000 0.000
y 0.000 6.967 0.000
z 0.000 0.000 3.330


<r2> (average value of r2) Å2
<r2> 106.664
(<r2>)1/2 10.328