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

using model chemistry: MP2/CEP-121G*

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 MP2/CEP-121G*
 hartrees
Energy at 0K-35.510621
Energy at 298.15K-35.511770
HF Energy-34.959543
Nuclear repulsion energy30.953575
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 MP2/CEP-121G*
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 2134 2033 303.81 0.38 0.65 0.79
2 Σ 1235 1177 8.75 27.05 0.25 0.40
3 Π 532 507 2.48 0.01 0.75 0.86
3 Π 532 507 2.48 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2216.9 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2112.3 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 MP2/CEP-121G*
B
0.39391

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.246
N2 0.000 0.000 -0.063
O3 0.000 0.000 1.145

Atom - Atom Distances (Å)
  N1 N2 O3
N11.18382.3919
N21.18381.2080
O32.39191.2080

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability