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

using model chemistry: LSDA/TZVP

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/TZVP
 hartrees
Energy at 0K-333.442277
Energy at 298.15K-333.444086
HF Energy-333.442277
Nuclear repulsion energy158.794159
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/TZVP
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 1848 1826 0.01      
2 A1 1005 993 46.63      
3 A1 409 405 2.98      
4 A1 232 230 0.19      
5 A2 244 241 0.00      
6 B1 135 134 0.00      
7 B2 1795 1774 589.17      
8 B2 716 708 4.34      
9 B2 364 359 954.95      

Unscaled Zero Point Vibrational Energy (zpe) 3373.5 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 3334.4 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/TZVP
ABC
1.68536 0.09040 0.08579

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.476
N2 0.000 1.168 -0.448
N3 0.000 -1.168 -0.448
O4 0.000 2.153 0.154
O5 0.000 -2.153 0.154

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.48961.48962.17672.1767
N21.48962.33681.15383.3753
N31.48962.33683.37531.1538
O42.17671.15383.37534.3055
O52.17673.37531.15384.3055

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 110.218 O1 N3 O5 110.218
N2 O1 N3 103.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.142      
2 N 0.065      
3 N 0.065      
4 O 0.006      
5 O 0.006      


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 -0.365 0.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.813 0.000 0.000
y 0.000 -28.035 0.000
z 0.000 0.000 -28.598
Traceless
 xyz
x 3.504 0.000 0.000
y 0.000 -1.329 0.000
z 0.000 0.000 -2.175
Polar
3z2-r2-4.349
x2-y23.222
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.325 0.000 0.000
y 0.000 8.594 0.000
z 0.000 0.000 3.121


<r2> (average value of r2) Å2
<r2> 115.221
(<r2>)1/2 10.734