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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-204.568810
Energy at 298.15K-204.569843
HF Energy-204.031086
Nuclear repulsion energy64.283169
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 QCISD/6-31+G**
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 1511 1429 10.46      
2 A1 721 681 1.53      
3 B2 1654 1563 3.91      

Unscaled Zero Point Vibrational Energy (zpe) 1942.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1836.7 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 QCISD/6-31+G**
ABC
7.86193 0.42540 0.40356

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.326
O2 0.000 1.113 -0.143
O3 0.000 -1.113 -0.143

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20791.2079
O21.20792.2260
O31.20792.2260

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 134.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability