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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-184.212235
Energy at 298.15K-184.213442
HF Energy-183.669990
Nuclear repulsion energy59.780880
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)/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 2278 2161        
2 Σ 1293 1226        
3 Π 573 544        
3 Π 573 544        

Unscaled Zero Point Vibrational Energy (zpe) 2358.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2237.1 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)/6-31G**
B
0.40691

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.221
N2 0.000 0.000 -0.073
O3 0.000 0.000 1.132

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14762.3524
N21.14761.2048
O32.35241.2048

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