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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-184.293179
Energy at 298.15K-184.294464
HF Energy-183.697668
Nuclear repulsion energy60.874470
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/6-31G(2df,p)
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 2378 2248 339.36      
2 Σ 1340 1267 73.30      
3 Π 635 600 8.04      
3 Π 635 600 8.04      

Unscaled Zero Point Vibrational Energy (zpe) 2493.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2357.8 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/6-31G(2df,p)
B
0.42181

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.194
N2 0.000 0.000 -0.075
O3 0.000 0.000 1.110

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11812.3039
N21.11811.1858
O32.30391.1858

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