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

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-334.881136
Energy at 298.15K-334.883187
HF Energy-334.881136
Nuclear repulsion energy160.187001
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 mPW1PW91/6-31G**
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 1895 1803 1.02      
2 A1 1072 1020 42.57      
3 A1 459 436 1.75      
4 A1 260 247 0.45      
5 A2 245 233 0.00      
6 B1 143 136 0.08      
7 B2 1837 1748 467.83      
8 B2 756 719 0.06      
9 B2 513 489 950.93      

Unscaled Zero Point Vibrational Energy (zpe) 3589.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3415.8 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 mPW1PW91/6-31G**
ABC
1.72310 0.09249 0.08778

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.435
N2 0.000 1.151 -0.453
N3 0.000 -1.151 -0.453
O4 0.000 2.130 0.178
O5 0.000 -2.130 0.178

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45391.45392.14542.1454
N21.45392.30281.16433.3415
N31.45392.30283.34151.1643
O42.14541.16433.34154.2599
O52.14543.34151.16434.2599

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 109.555 O1 N3 O5 109.555
N2 O1 N3 104.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.309      
2 N 0.348      
3 N 0.348      
4 O -0.193      
5 O -0.193      


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 -0.410 0.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.177 0.000 0.000
y 0.000 -28.038 0.000
z 0.000 0.000 -27.529
Traceless
 xyz
x 3.607 0.000 0.000
y 0.000 -2.185 0.000
z 0.000 0.000 -1.422
Polar
3z2-r2-2.843
x2-y23.861
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.841 0.000 0.000
y 0.000 7.394 0.000
z 0.000 0.000 2.534


<r2> (average value of r2) Å2
<r2> 112.642
(<r2>)1/2 10.613