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

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-183.907217
Energy at 298.15K-183.908015
HF Energy-183.555264
Nuclear repulsion energy59.224303
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 MP3=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 2294 2294 231.79      
2 Σ 1150 1150 93.39      
3 Π 341 341 7.33      
3 Π 341 341 7.33      

Unscaled Zero Point Vibrational Energy (zpe) 2063.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2063.2 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 MP3=FULL/6-31G
B
0.39876

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.225
N2 0.000 0.000 -0.090
O3 0.000 0.000 1.150

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13522.3749
N21.13521.2396
O32.37491.2396

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