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

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-333.164168
Energy at 298.15K-333.165894
HF Energy-333.164168
Nuclear repulsion energy152.934549
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/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 1720 1686 0.14      
2 A1 920 902 46.36      
3 A1 396 388 0.94      
4 A1 198 194 0.03      
5 A2 224 219 0.00      
6 B1 123 121 0.01      
7 B2 1661 1627 520.03      
8 B2 631 618 11.63      
9 B2 473 463 704.08      

Unscaled Zero Point Vibrational Energy (zpe) 3172.9 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 3108.5 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/6-31G
ABC
1.50056 0.08433 0.07984

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.541
N2 0.000 1.204 -0.462
N3 0.000 -1.204 -0.462
O4 0.000 2.231 0.134
O5 0.000 -2.231 0.134

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.56721.56722.26822.2682
N21.56722.40861.18763.4871
N31.56722.40863.48711.1876
O42.26821.18763.48714.4629
O52.26823.48711.18764.4629

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 110.079 O1 N3 O5 110.079
N2 O1 N3 100.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.267      
2 N 0.276      
3 N 0.276      
4 O -0.142      
5 O -0.142      


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 -0.507 0.507
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.664 0.000 0.000
y 0.000 -28.461 0.000
z 0.000 0.000 -28.464
Traceless
 xyz
x 3.798 0.000 0.000
y 0.000 -1.897 0.000
z 0.000 0.000 -1.901
Polar
3z2-r2-3.802
x2-y23.797
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.486 0.000 0.000
y 0.000 8.818 0.000
z 0.000 0.000 2.513


<r2> (average value of r2) Å2
<r2> 122.576
(<r2>)1/2 11.071