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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-184.292268
Energy at 298.15K-184.293487
HF Energy-183.719057
Nuclear repulsion energy60.378774
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 CCSD(T)/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 2288 2231        
2 Σ 1305 1272        
3 Π 577 562        
3 Π 577 562        

Unscaled Zero Point Vibrational Energy (zpe) 2373.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 2313.6 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 CCSD(T)/cc-pVTZ
B
0.41512

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.210
N2 0.000 0.000 -0.070
O3 0.000 0.000 1.120

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13932.3293
N21.13931.1900
O32.32931.1900

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