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

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-334.672450
Energy at 298.15K-334.674174
HF Energy-334.672450
Nuclear repulsion energy155.523016
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 PBEPBEultrafine/6-31G*
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 1798 1768 0.10      
2 A1 979 963 33.65      
3 A1 389 383 1.61      
4 A1 217 213 0.03      
5 A2 232 228 0.00      
6 B1 126 123 0.00      
7 B2 1743 1714 526.26      
8 B2 679 668 19.34      
9 B2 399 392 773.79      

Unscaled Zero Point Vibrational Energy (zpe) 3280.3 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 3226.2 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 PBEPBEultrafine/6-31G*
ABC
1.58532 0.08702 0.08249

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.490
N2 0.000 1.194 -0.462
N3 0.000 -1.194 -0.462
O4 0.000 2.193 0.160
O5 0.000 -2.193 0.160

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.52681.52682.21752.2175
N21.52682.38751.17683.4432
N31.52682.38753.44321.1768
O42.21751.17683.44324.3857
O52.21753.44321.17684.3857

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 109.534 O1 N3 O5 109.534
N2 O1 N3 102.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.276      
2 N 0.289      
3 N 0.289      
4 O -0.151      
5 O -0.151      


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 -0.354 0.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.329 0.000 0.000
y 0.000 -26.963 0.000
z 0.000 0.000 -27.402
Traceless
 xyz
x 2.854 0.000 0.000
y 0.000 -1.098 0.000
z 0.000 0.000 -1.756
Polar
3z2-r2-3.512
x2-y22.634
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.858 0.000 0.000
y 0.000 8.356 0.000
z 0.000 0.000 2.686


<r2> (average value of r2) Å2
<r2> 118.587
(<r2>)1/2 10.890