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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-334.808881
Energy at 298.15K-334.810554
HF Energy-334.808881
Nuclear repulsion energy155.902799
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-pVTZ
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 1776 1756 0.04      
2 A1 961 950 31.85      
3 A1 377 373 3.16      
4 A1 217 214 0.00      
5 A2 230 228 0.00      
6 B1 125 124 0.03      
7 B2 1727 1708 616.53      
8 B2 682 674 9.16      
9 B2 340 336 916.22      

Unscaled Zero Point Vibrational Energy (zpe) 3217.2 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 3181.2 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/aug-cc-pVTZ
ABC
1.60709 0.08685 0.08240

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.495
N2 0.000 1.201 -0.456
N3 0.000 -1.201 -0.456
O4 0.000 2.192 0.152
O5 0.000 -2.192 0.152

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.53221.53222.21862.2186
N21.53222.40191.16273.4470
N31.53222.40193.44701.1627
O42.21861.16273.44704.3839
O52.21863.44701.16274.3839

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 110.077 O1 N3 O5 110.077
N2 O1 N3 103.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.211      
2 N 0.336      
3 N 0.336      
4 O -0.231      
5 O -0.231      


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 -0.445 0.445
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.066 0.000 0.000
y 0.000 -27.231 0.000
z 0.000 0.000 -28.372
Traceless
 xyz
x 2.736 0.000 0.000
y 0.000 -0.512 0.000
z 0.000 0.000 -2.224
Polar
3z2-r2-4.448
x2-y22.165
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.144 0.000 0.000
y 0.000 9.569 0.000
z 0.000 0.000 4.118


<r2> (average value of r2) Å2
<r2> 119.105
(<r2>)1/2 10.914