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

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-332.973583
Energy at 298.15K-332.975514
HF Energy-332.973583
Nuclear repulsion energy153.933760
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 wB97X-D/3-21G*
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 1581 1498 0.11      
2 A1 1028 974 45.85      
3 A1 450 426 0.09      
4 A1 222 211 0.38      
5 A2 206 196 0.00      
6 B1 120 114 0.02      
7 B2 1517 1438 328.88      
8 B2 670 635 555.11      
9 B2 650 616 264.71      

Unscaled Zero Point Vibrational Energy (zpe) 3221.8 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 3053.6 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 wB97X-D/3-21G*
ABC
1.50984 0.08608 0.08144

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.494
N2 0.000 1.198 -0.464
N3 0.000 -1.198 -0.464
O4 0.000 2.204 0.159
O5 0.000 -2.204 0.159

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.53341.53342.22882.2288
N21.53342.39501.18343.4576
N31.53342.39503.45761.1834
O42.22881.18343.45764.4070
O52.22883.45761.18344.4070

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 109.570 O1 N3 O5 109.570
N2 O1 N3 102.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.266      
2 N 0.355      
3 N 0.355      
4 O -0.221      
5 O -0.221      


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 -0.685 0.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.994 0.000 0.000
y 0.000 -28.441 0.000
z 0.000 0.000 -27.666
Traceless
 xyz
x 4.059 0.000 0.000
y 0.000 -2.611 0.000
z 0.000 0.000 -1.448
Polar
3z2-r2-2.897
x2-y24.447
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.145 0.000 0.000
y 0.000 7.649 0.000
z 0.000 0.000 2.044


<r2> (average value of r2) Å2
<r2> 120.196
(<r2>)1/2 10.963