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

using model chemistry: HF/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/Sadlej_pVTZ
 hartrees
Energy at 0K-204.099181
Energy at 298.15K-204.100265
HF Energy-204.099181
Nuclear repulsion energy66.782958
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/Sadlej_pVTZ
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 1605 1465 2.29      
2 A1 840 767 9.80      
3 B2 1874 1711 884.68      

Unscaled Zero Point Vibrational Energy (zpe) 2159.4 cm-1
Scaled (by 0.913) Zero Point Vibrational Energy (zpe) 1971.5 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/Sadlej_pVTZ
ABC
9.24766 0.45424 0.43297

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.301
O2 0.000 1.077 -0.132
O3 0.000 -1.077 -0.132

Atom - Atom Distances (Å)
  N1 O2 O3
N11.16071.1607
O21.16072.1542
O31.16072.1542

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