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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-334.736314
Energy at 298.15K-334.738002
HF Energy-334.736314
Nuclear repulsion energy155.638217
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/aug-cc-pVDZ
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 1784 1773 0.03      
2 A1 964 958 31.06      
3 A1 382 380 2.91      
4 A1 221 219 0.01      
5 A2 234 232 0.00      
6 B1 126 126 0.01      
7 B2 1734 1723 598.82      
8 B2 680 676 10.12      
9 B2 337 335 896.81      

Unscaled Zero Point Vibrational Energy (zpe) 3230.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 3210.8 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
1.59609 0.08690 0.08241

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.495
N2 0.000 1.195 -0.459
N3 0.000 -1.195 -0.459
O4 0.000 2.194 0.154
O5 0.000 -2.194 0.154

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.52901.52902.22022.2202
N21.52902.39081.17143.4443
N31.52902.39083.44431.1714
O42.22021.17143.44434.3878
O52.22023.44431.17144.3878

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 109.902 O1 N3 O5 109.902
N2 O1 N3 102.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.381      
2 N 0.494      
3 N 0.494      
4 O -0.303      
5 O -0.303      


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 -0.437 0.437
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.190 0.000 0.000
y 0.000 -27.473 0.000
z 0.000 0.000 -28.417
Traceless
 xyz
x 2.755 0.000 0.000
y 0.000 -0.669 0.000
z 0.000 0.000 -2.086
Polar
3z2-r2-4.171
x2-y22.282
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.059 0.000 0.000
y 0.000 9.568 0.000
z 0.000 0.000 4.039


<r2> (average value of r2) Å2
<r2> 119.180
(<r2>)1/2 10.917