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

using model chemistry: CCSD/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/TZVP
 hartrees
Energy at 0K-204.665152
Energy at 298.15K-204.666209
HF Energy-204.100971
Nuclear repulsion energy65.202258
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/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 1412 1348 0.17      
2 A1 778 743 8.00      
3 B2 1959 1870 1408.00      

Unscaled Zero Point Vibrational Energy (zpe) 2074.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1980.1 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/TZVP
ABC
8.07874 0.43772 0.41522

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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
N11.19091.1909
O21.19092.1944
O31.19092.1944

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 134.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability