return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for ONONO (Nitrosyl nitrite)

using model chemistry: LSDA/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 LSDA/aug-cc-pVTZ
 hartrees
Energy at 0K-333.459023
Energy at 298.15K-333.460862
HF Energy-333.459023
Nuclear repulsion energy159.352880
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 LSDA/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 1832 1815 0.07      
2 A1 1006 996 33.63      
3 A1 420 417 2.65      
4 A1 237 234 0.05      
5 A2 250 248 0.00      
6 B1 133 132 0.01      
7 B2 1782 1765 546.73      
8 B2 720 713 2.63      
9 B2 367 364 955.84      

Unscaled Zero Point Vibrational Energy (zpe) 3373.1 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 3341.4 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 LSDA/aug-cc-pVTZ
ABC
1.69812 0.09119 0.08654

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.472
N2 0.000 1.160 -0.447
N3 0.000 -1.160 -0.447
O4 0.000 2.145 0.155
O5 0.000 -2.145 0.155

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.48001.48002.16802.1680
N21.48002.32041.15413.3594
N31.48002.32043.35941.1541
O42.16801.15413.35944.2896
O52.16803.35941.15414.2896

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 110.172 O1 N3 O5 110.172
N2 O1 N3 103.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.198      
2 N 0.354      
3 N 0.354      
4 O -0.256      
5 O -0.256      


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 -0.284 0.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.010 0.000 0.000
y 0.000 -27.776 0.000
z 0.000 0.000 -28.456
Traceless
 xyz
x 3.105 0.000 0.000
y 0.000 -1.042 0.000
z 0.000 0.000 -2.063
Polar
3z2-r2-4.126
x2-y22.765
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.101 0.000 0.000
y 0.000 8.963 0.000
z 0.000 0.000 3.967


<r2> (average value of r2) Å2
<r2> 114.326
(<r2>)1/2 10.692