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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-184.225592
Energy at 298.15K-184.226810
HF Energy-183.682462
Nuclear repulsion energy59.705352
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/cc-pVDZ
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 2263 2155 258.10 1.01 0.57 0.72
2 Σ 1294 1233 7.35 21.26 0.28 0.44
3 Π 577 550 4.68 0.02 0.75 0.86
3 Π 577 550 4.68 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2355.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2243.7 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 MP2/cc-pVDZ
B
0.40574

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.230
N2 0.000 0.000 -0.058
O3 0.000 0.000 1.127

Atom - Atom Distances (Å)
  N1 N2 O3
N11.17232.3570
N21.17231.1847
O32.35701.1847

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