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

using model chemistry: MP2/6-311+G(3df,2p)

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 MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-184.394634
Energy at 298.15K-184.395865
HF Energy-183.739186
Nuclear repulsion energy60.311555
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 MP2/6-311+G(3df,2p)
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 2241 2114 366.77 0.38 0.01 0.01
2 Σ 1297 1224 13.85 30.70 0.18 0.31
3 Π 588 554 2.52 0.01 0.75 0.86
3 Π 588 554 2.52 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2356.2 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2222.9 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 MP2/6-311+G(3df,2p)
B
0.41410

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.216
N2 0.000 0.000 -0.061
O3 0.000 0.000 1.117

Atom - Atom Distances (Å)
  N1 N2 O3
N11.15442.3328
N21.15441.1784
O32.33281.1784

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