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All results from a given calculation for NO2 (Nitrogen dioxide)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-204.717522
Energy at 298.15K-204.718579
HF Energy-204.101122
Nuclear repulsion energy65.233441
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=FULL/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 1418 1344 0.26      
2 A1 775 734 7.69      
3 B2 2064 1956 1960.93      

Unscaled Zero Point Vibrational Energy (zpe) 2128.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 2016.9 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=FULL/TZVP
ABC
8.09704 0.43806 0.41558

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.322
O2 0.000 1.097 -0.141
O3 0.000 -1.097 -0.141

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19031.1903
O21.19032.1936
O31.19032.1936

picture of Nitrogen dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 134.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability