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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-183.677331
Energy at 298.15K-183.678615
HF Energy-183.677331
Nuclear repulsion energy60.885915
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 CID/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 2469 2280 407.91      
2 Σ 1393 1287 93.89      
3 Π 636 587 12.47      
3 Π 636 587 12.47      

Unscaled Zero Point Vibrational Energy (zpe) 2566.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2370.6 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 CID/6-31G*
B
0.42193

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.197
N2 0.000 0.000 -0.075
O3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12132.3099
N21.12131.1886
O32.30991.1886

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability