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

using model chemistry: CISD/cc-pVTZ

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 CISD/cc-pVTZ
 hartrees
Energy at 0K-184.305940
Energy at 298.15K-184.307264
HF Energy-183.753889
Nuclear repulsion energy61.654134
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 CISD/cc-pVTZ
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 2468 2295 458.97      
2 Σ 1388 1291 104.55      
3 Π 666 619 10.32      
3 Π 666 619 10.32      

Unscaled Zero Point Vibrational Energy (zpe) 2594.0 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 2411.9 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 CISD/cc-pVTZ
B
0.43263

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.182
N2 0.000 0.000 -0.075
O3 0.000 0.000 1.099

Atom - Atom Distances (Å)
  N1 N2 O3
N11.10672.2811
N21.10671.1744
O32.28111.1744

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