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

using model chemistry: B2PLYP=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-184.514093
Energy at 298.15K-184.515322
HF Energy-184.327288
Nuclear repulsion energy60.048611
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=FULL/6-31G**
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 2289 2289 281.08 2.78 0.18 0.31
2 Σ 1314 1314 27.23 18.65 0.27 0.42
3 Π 588 588 6.69 0.24 0.75 0.86
3 Π 588 588 6.69 0.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2389.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2389.8 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 B2PLYP=FULL/6-31G**
B
0.41051

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.217
N2 0.000 0.000 -0.070
O3 0.000 0.000 1.126

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14712.3424
N21.14711.1953
O32.34241.1953

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