return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-334.798899
Energy at 298.15K-334.800546
HF Energy-334.798899
Nuclear repulsion energy155.285892
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/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 1792 1771 0.08      
2 A1 959 948 42.24      
3 A1 367 363 3.08      
4 A1 209 207 0.04      
5 A2 225 222 0.00      
6 B1 127 126 0.06      
7 B2 1739 1720 658.65      
8 B2 676 669 13.40      
9 B2 345 341 891.56      

Unscaled Zero Point Vibrational Energy (zpe) 3219.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3183.2 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/TZVP
ABC
1.59176 0.08601 0.08160

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.501
N2 0.000 1.210 -0.457
N3 0.000 -1.210 -0.457
O4 0.000 2.201 0.150
O5 0.000 -2.201 0.150

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.54351.54352.22912.2291
N21.54352.41981.16243.4647
N31.54352.41983.46471.1624
O42.22911.16243.46474.4024
O52.22913.46471.16244.4024

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 110.134 O1 N3 O5 110.134
N2 O1 N3 103.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.180      
2 N 0.062      
3 N 0.062      
4 O 0.028      
5 O 0.028      


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 -0.523 0.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.787 0.000 0.000
y 0.000 -27.323 0.000
z 0.000 0.000 -28.378
Traceless
 xyz
x 3.064 0.000 0.000
y 0.000 -0.741 0.000
z 0.000 0.000 -2.323
Polar
3z2-r2-4.645
x2-y22.537
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.287 0.000 0.000
y 0.000 9.156 0.000
z 0.000 0.000 3.206


<r2> (average value of r2) Å2
<r2> 120.072
(<r2>)1/2 10.958