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

using model chemistry: HF/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 HF/TZVP
 hartrees
Energy at 0K-333.374753
Energy at 298.15K-333.377208
HF Energy-333.374753
Nuclear repulsion energy165.949074
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 HF/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 2074 1885 4.28      
2 A1 1230 1118 58.57      
3 A1 571 519 1.80      
4 A1 329 299 2.65      
5 A2 237 215 0.00      
6 B1 159 145 0.31      
7 B2 2008 1824 518.84      
8 B2 935 849 310.48      
9 B2 756 687 771.30      

Unscaled Zero Point Vibrational Energy (zpe) 4149.9 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3770.6 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 HF/TZVP
ABC
1.92543 0.09859 0.09379

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.383
N2 0.000 1.115 -0.434
N3 0.000 -1.115 -0.434
O4 0.000 2.063 0.188
O5 0.000 -2.063 0.188

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.38211.38212.07252.0725
N21.38212.22931.13443.2383
N31.38212.22933.23831.1344
O42.07251.13443.23834.1266
O52.07253.23831.13444.1266

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 110.499 O1 N3 O5 110.499
N2 O1 N3 107.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.132      
2 N 0.173      
3 N 0.173      
4 O -0.106      
5 O -0.106      


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 -0.689 0.689
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.232 0.000 0.000
y 0.000 -30.053 0.000
z 0.000 0.000 -28.378
Traceless
 xyz
x 4.983 0.000 0.000
y 0.000 -3.748 0.000
z 0.000 0.000 -1.235
Polar
3z2-r2-2.470
x2-y25.821
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.110 0.000 0.000
y 0.000 6.639 0.000
z 0.000 0.000 2.690


<r2> (average value of r2) Å2
<r2> 107.099
(<r2>)1/2 10.349