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

using model chemistry: HF/CEP-31G

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-31G
 hartrees
Energy at 0K-66.029031
Energy at 298.15K-66.031310
HF Energy-66.029031
Nuclear repulsion energy86.387967
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-31G
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 1893 1706 1.01      
2 A1 1136 1024 60.03      
3 A1 539 486 0.58      
4 A1 288 259 4.10      
5 A2 199 180 0.00      
6 B1 150 135 0.00      
7 B2 1830 1649 405.59      
8 B2 935 843 655.06      
9 B2 733 661 311.94      

Unscaled Zero Point Vibrational Energy (zpe) 3851.0 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 3471.3 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 HF/CEP-31G
ABC
1.76327 0.09171 0.08718

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.369
N2 0.000 1.160 -0.458
N3 0.000 -1.160 -0.458
O4 0.000 2.137 0.217
O5 0.000 -2.137 0.217

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.42431.42432.14292.1429
N21.42432.31901.18833.3653
N31.42432.31903.36531.1883
O42.14291.18833.36534.2749
O52.14293.36531.18834.2749

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 109.884 O1 N3 O5 109.884
N2 O1 N3 108.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.273      
2 N 0.197      
3 N 0.197      
4 O -0.061      
5 O -0.061      


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 -0.995 0.995
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.709 0.000 0.000
y 0.000 -32.274 0.000
z 0.000 0.000 -29.517
Traceless
 xyz
x 6.186 0.000 0.000
y 0.000 -5.161 0.000
z 0.000 0.000 -1.025
Polar
3z2-r2-2.050
x2-y27.564
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.495 0.000 0.000
y 0.000 7.408 0.000
z 0.000 0.000 2.450


<r2> (average value of r2) Å2
<r2> 89.758
(<r2>)1/2 9.474