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All results from a given calculation for N2O (Nitrous oxide)

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-183.965240
Energy at 298.15K-183.966130
HF Energy-183.530802
Nuclear repulsion energy57.803322
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=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2006 1906 217.12 5.33 0.49 0.66
2 Σ 1123 1067 2.43 19.39 0.28 0.44
3 Π 387 367 0.65 0.07 0.75 0.86
3 Π 387 367 0.65 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1950.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1853.5 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 MP2=FULL/6-31G
B
0.38027

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.272
N2 0.000 0.000 -0.058
O3 0.000 0.000 1.163

Atom - Atom Distances (Å)
  N1 N2 O3
N11.21372.4348
N21.21371.2211
O32.43481.2211

picture of Nitrous oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability