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

using model chemistry: B2PLYP=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-184.631989
Energy at 298.15K-184.633248
HF Energy-184.402238
Nuclear repulsion energy60.712008
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/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 2279 2178 334.69 4.47 0.22 0.36
2 Σ 1309 1251 35.82 20.05 0.25 0.40
3 Π 610 583 5.66 0.16 0.75 0.86
3 Π 610 583 5.66 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2403.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2297.2 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/cc-pVTZ
B
0.41962

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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 -0.070
O3 0.000 0.000 1.114

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13282.3167
N21.13281.1839
O32.31671.1839

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