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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-184.255091
Energy at 298.15K-184.256351
HF Energy-183.723333
Nuclear repulsion energy61.006042
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 CCD/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 2391 2283 408.80      
2 Σ 1370 1308 81.87      
3 Π 611 584 9.64      
3 Π 611 584 9.64      

Unscaled Zero Point Vibrational Energy (zpe) 2491.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2379.6 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 CCD/6-311G*
B
0.42367

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.196
N2 0.000 0.000 -0.071
O3 0.000 0.000 1.109

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12492.3055
N21.12491.1806
O32.30551.1806

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