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

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-330.382967
Energy at 298.15K-330.384857
HF Energy-330.382967
Nuclear repulsion energy151.914575
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 B3PW91/STO-3G
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 1703 1507 0.03      
2 A1 1161 1028 15.65      
3 A1 485 429 0.14      
4 A1 240 212 0.51      
5 A2 202 179 0.00      
6 B1 125 111 0.04      
7 B2 1658 1467 98.09      
8 B2 893 791 417.74      
9 B2 649 575 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 3558.4 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 3149.1 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 B3PW91/STO-3G
ABC
1.44347 0.08541 0.08064

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.455
N2 0.000 1.180 -0.499
N3 0.000 -1.180 -0.499
O4 0.000 2.225 0.209
O5 0.000 -2.225 0.209

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.51731.51732.23862.2386
N21.51732.35981.26223.4777
N31.51732.35983.47771.2622
O42.23861.26223.47774.4501
O52.23863.47771.26224.4501

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 106.939 O1 N3 O5 106.939
N2 O1 N3 102.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.054      
2 N 0.074      
3 N 0.074      
4 O -0.047      
5 O -0.047      


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 0.355 0.355
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.620 0.000 0.000
y 0.000 -25.348 0.000
z 0.000 0.000 -25.243
Traceless
 xyz
x 3.675 0.000 0.000
y 0.000 -1.916 0.000
z 0.000 0.000 -1.758
Polar
3z2-r2-3.517
x2-y23.727
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.741 0.000 0.000
y 0.000 6.150 0.000
z 0.000 0.000 1.204


<r2> (average value of r2) Å2
<r2> 119.576
(<r2>)1/2 10.935