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

using model chemistry: HSEh1PBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-334.679365
Energy at 298.15K-334.681461
HF Energy-334.679365
Nuclear repulsion energy161.010033
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 HSEh1PBE/6-31G(2df,p)
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 1885 1805 1.19      
2 A1 1076 1030 34.26      
3 A1 471 451 1.61      
4 A1 266 255 0.33      
5 A2 256 245 0.00      
6 B1 145 139 0.11      
7 B2 1827 1750 445.92      
8 B2 769 736 0.59      
9 B2 507 486 937.69      

Unscaled Zero Point Vibrational Energy (zpe) 3600.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3448.3 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 HSEh1PBE/6-31G(2df,p)
ABC
1.74930 0.09340 0.08866

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
N2 0.000 1.142 -0.447
N3 0.000 -1.142 -0.447
O4 0.000 2.121 0.172
O5 0.000 -2.121 0.172

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.44621.44622.13802.1380
N21.44622.28491.15823.3219
N31.44622.28493.32191.1582
O42.13801.15823.32194.2424
O52.13803.32191.15824.2424

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 109.864 O1 N3 O5 109.864
N2 O1 N3 104.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.290      
2 N 0.308      
3 N 0.308      
4 O -0.163      
5 O -0.163      


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 -0.262 0.262
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.117 0.000 0.000
y 0.000 -27.690 0.000
z 0.000 0.000 -27.290
Traceless
 xyz
x 3.373 0.000 0.000
y 0.000 -1.986 0.000
z 0.000 0.000 -1.387
Polar
3z2-r2-2.774
x2-y23.572
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.263 0.000 0.000
y 0.000 7.460 0.000
z 0.000 0.000 2.837


<r2> (average value of r2) Å2
<r2> 111.550
(<r2>)1/2 10.562