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

using model chemistry: B3PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-334.965183
Energy at 298.15K-334.967057
HF Energy-334.965183
Nuclear repulsion energy159.313618
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 B3PW91/TZVP
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 1867 1801 0.22      
2 A1 1035 998 51.43      
3 A1 420 405 3.55      
4 A1 248 239 0.40      
5 A2 233 225 0.00      
6 B1 139 134 0.00      
7 B2 1813 1748 585.75      
8 B2 743 716 0.31      
9 B2 389 375 1076.02      

Unscaled Zero Point Vibrational Energy (zpe) 3442.8 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 3319.9 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 B3PW91/TZVP
ABC
1.71491 0.09079 0.08622

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.454
N2 0.000 1.171 -0.449
N3 0.000 -1.171 -0.449
O4 0.000 2.146 0.166
O5 0.000 -2.146 0.166

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.47881.47882.16502.1650
N21.47882.34181.15273.3732
N31.47882.34183.37321.1527
O42.16501.15273.37324.2915
O52.16503.37321.15274.2915

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 110.099 O1 N3 O5 110.099
N2 O1 N3 104.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.165      
2 N 0.103      
3 N 0.103      
4 O -0.020      
5 O -0.020      


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 -0.528 0.528
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.462 0.000 0.000
y 0.000 -28.125 0.000
z 0.000 0.000 -28.270
Traceless
 xyz
x 3.736 0.000 0.000
y 0.000 -1.760 0.000
z 0.000 0.000 -1.976
Polar
3z2-r2-3.952
x2-y23.663
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.236 0.000 0.000
y 0.000 8.192 0.000
z 0.000 0.000 3.006


<r2> (average value of r2) Å2
<r2> 114.612
(<r2>)1/2 10.706