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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-204.589136
Energy at 298.15K-204.590189
HF Energy-204.043861
Nuclear repulsion energy64.265806
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 MP2/cc-pVDZ
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 1389 1323 0.09 20247.51 0.33 0.50
2 A1 768 731 7.50 2619.14 0.34 0.51
3 B2 2374 2261 2691.17 1047.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2265.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2157.7 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 MP2/cc-pVDZ
ABC
7.78525 0.42569 0.40362

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.328
O2 0.000 1.113 -0.144
O3 0.000 -1.113 -0.144

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20841.2084
O21.20842.2252
O31.20842.2252

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 134.067
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability