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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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 B2PLYP=FULLultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-184.641037
Energy at 298.15K 
HF Energy-184.405194
Nuclear repulsion energy60.714098
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 B2PLYP=FULLultrafine/daug-cc-pVTZ
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 2267 2267 371.31 7.06 0.14 0.25
2 Σ 1304 1304 41.80 25.57 0.15 0.26
3 Π 598 598 3.60 0.03 0.75 0.86
3 Π 598 598 3.60 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2383.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2383.7 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 B2PLYP=FULLultrafine/daug-cc-pVTZ
B
0.41964

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.203
N2 0.000 0.000 -0.071
O3 0.000 0.000 1.114

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13212.3166
N21.13211.1845
O32.31661.1845

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