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

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-334.686856
Energy at 298.15K-334.688891
HF Energy-334.686856
Nuclear repulsion energy160.464512
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 PBE1PBE/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 1882 1810 0.61      
2 A1 1061 1020 37.12      
3 A1 457 439 2.62      
4 A1 266 256 0.32      
5 A2 250 240 0.00      
6 B1 144 138 0.07      
7 B2 1828 1758 509.65      
8 B2 762 732 1.11      
9 B2 450 433 1048.99      

Unscaled Zero Point Vibrational Energy (zpe) 3549.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3413.1 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 PBE1PBE/aug-cc-pVDZ
ABC
1.73921 0.09266 0.08798

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.440
N2 0.000 1.149 -0.449
N3 0.000 -1.149 -0.449
O4 0.000 2.129 0.173
O5 0.000 -2.129 0.173

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45271.45272.14532.1453
N21.45272.29821.16013.3361
N31.45272.29823.33611.1601
O42.14531.16013.33614.2572
O52.14533.33611.16014.2572

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 109.877 O1 N3 O5 109.877
N2 O1 N3 104.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.497      
2 N 0.612      
3 N 0.612      
4 O -0.364      
5 O -0.364      


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 -0.405 0.405
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.863 0.000 0.000
y 0.000 -28.373 0.000
z 0.000 0.000 -28.298
Traceless
 xyz
x 3.472 0.000 0.000
y 0.000 -1.792 0.000
z 0.000 0.000 -1.680
Polar
3z2-r2-3.360
x2-y23.510
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.884 0.000 0.000
y 0.000 8.354 0.000
z 0.000 0.000 3.691


<r2> (average value of r2) Å2
<r2> 112.801
(<r2>)1/2 10.621