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

using model chemistry: CCD/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-184.383375
Energy at 298.15K 
HF Energy-183.755573
Nuclear repulsion energy61.226516
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/aug-cc-pCVTZ
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 2377 2377 456.63      
2 Σ 1352 1352 101.15      
3 Π 632 632 6.18      
3 Π 632 632 6.18      

Unscaled Zero Point Vibrational Energy (zpe) 2496.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2496.2 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/aug-cc-pCVTZ
B
0.42668

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.191
N2 0.000 0.000 -0.074
O3 0.000 0.000 1.107

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11652.2971
N21.11651.1806
O32.29711.1806

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