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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-334.209975
Energy at 298.15K-334.211813
HF Energy-333.266628
Nuclear repulsion energy157.388373
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 CCSD(T)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1793 1755        
2 A1 991 970        
3 A1 407 398        
4 A1 243 238        
5 A2 226 221        
6 B1 131 129        
7 B2 1737 1700        
8 B2 707 692        
9 B2 420 411        

Unscaled Zero Point Vibrational Energy (zpe) 3327.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3257.3 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 CCSD(T)/cc-pVDZ
ABC
1.63041 0.08938 0.08473

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.472
N2 0.000 1.173 -0.459
N3 0.000 -1.173 -0.459
O4 0.000 2.166 0.166
O5 0.000 -2.166 0.166

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.49771.49772.18732.1873
N21.49772.34671.17273.3971
N31.49772.34673.39711.1727
O42.18731.17273.39714.3315
O52.18733.39711.17274.3315

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 109.382 O1 N3 O5 109.382
N2 O1 N3 103.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability