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

using model chemistry: QCISD(T)/6-311G*

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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-184.294204
Energy at 298.15K-184.295414
HF Energy-183.718596
Nuclear repulsion energy60.303094
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 QCISD(T)/6-311G*
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 2194        
2 Σ 1292 1244        
3 Π 574 552        
3 Π 574 552        

Unscaled Zero Point Vibrational Energy (zpe) 2358.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 2270.7 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 QCISD(T)/6-311G*
B
0.41408

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.211
N2 0.000 0.000 -0.071
O3 0.000 0.000 1.121

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14042.3322
N21.14041.1918
O32.33221.1918

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