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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-184.182231
Energy at 298.15K-184.183503
HF Energy-183.676440
Nuclear repulsion energy60.694313
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 2466 2466 383.05      
2 Σ 1383 1383 98.83      
3 Π 623 623 11.68      
3 Π 623 623 11.68      

Unscaled Zero Point Vibrational Energy (zpe) 2547.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2547.5 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 MP3=FULL/6-31G**
B
0.41928

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 -1.201
N2 0.000 0.000 -0.075
O3 0.000 0.000 1.116

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12542.3172
N21.12541.1918
O32.31721.1918

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