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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-334.962924
Energy at 298.15K-334.964906
HF Energy-334.962924
Nuclear repulsion energy160.526132
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 B1B95/6-311G**
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 1902 1826 1.22      
2 A1 1057 1014 50.52      
3 A1 442 424 2.53      
4 A1 254 243 0.44      
5 A2 240 230 0.00      
6 B1 143 137 0.01      
7 B2 1845 1771 526.02      
8 B2 759 729 0.02      
9 B2 448 431 1028.66      

Unscaled Zero Point Vibrational Energy (zpe) 3544.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 3402.8 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 B1B95/6-311G**
ABC
1.73970 0.09241 0.08775

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.438
N2 0.000 1.159 -0.449
N3 0.000 -1.159 -0.449
O4 0.000 2.127 0.174
O5 0.000 -2.127 0.174

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45971.45972.14382.1438
N21.45972.31821.15163.3451
N31.45972.31823.34511.1516
O42.14381.15163.34514.2549
O52.14383.34511.15164.2549

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 109.801 O1 N3 O5 109.801
N2 O1 N3 105.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.271      
2 N 0.255      
3 N 0.255      
4 O -0.120      
5 O -0.120      


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 -0.529 0.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.145 0.000 0.000
y 0.000 -28.171 0.000
z 0.000 0.000 -27.802
Traceless
 xyz
x 3.842 0.000 0.000
y 0.000 -2.198 0.000
z 0.000 0.000 -1.644
Polar
3z2-r2-3.288
x2-y24.026
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.714 0.000 0.000
y 0.000 7.455 0.000
z 0.000 0.000 2.505


<r2> (average value of r2) Å2
<r2> 112.752
(<r2>)1/2 10.618