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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-66.037492
Energy at 298.15K-66.039794
HF Energy-66.037492
Nuclear repulsion energy86.515355
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/CEP-121G
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 1888 1722 2.20      
2 A1 1135 1035 61.51      
3 A1 537 490 0.79      
4 A1 288 263 3.81      
5 A2 201 183 0.00      
6 B1 152 139 0.03      
7 B2 1825 1665 424.36      
8 B2 919 839 624.30      
9 B2 728 665 361.32      

Unscaled Zero Point Vibrational Energy (zpe) 3836.5 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3500.8 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/CEP-121G
ABC
1.77063 0.09193 0.08740

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.368
N2 0.000 1.159 -0.457
N3 0.000 -1.159 -0.457
O4 0.000 2.135 0.216
O5 0.000 -2.135 0.216

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.42261.42262.13992.1399
N21.42262.31781.18573.3617
N31.42262.31783.36171.1857
O42.13991.18573.36174.2691
O52.13993.36171.18574.2691

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 109.919 O1 N3 O5 109.919
N2 O1 N3 109.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.338      
2 N 0.281      
3 N 0.281      
4 O -0.112      
5 O -0.112      


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 -0.980 0.980
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.662 0.000 0.000
y 0.000 -32.106 0.000
z 0.000 0.000 -29.419
Traceless
 xyz
x 6.101 0.000 0.000
y 0.000 -5.066 0.000
z 0.000 0.000 -1.035
Polar
3z2-r2-2.070
x2-y27.444
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.745 0.000 0.000
y 0.000 7.445 0.000
z 0.000 0.000 2.554


<r2> (average value of r2) Å2
<r2> 89.515
(<r2>)1/2 9.461