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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-184.532808
Energy at 298.15K-184.534045
HF Energy-184.346771
Nuclear repulsion energy60.217289
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-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 2288 2193 280.53 2.43 0.18 0.30
2 Σ 1320 1265 27.15 17.79 0.29 0.45
3 Π 592 567 6.61 0.20 0.75 0.86
3 Π 592 567 6.61 0.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2395.3 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2295.9 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 B2PLYP=FULL/cc-pVDZ
B
0.41283

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.214
N2 0.000 0.000 -0.067
O3 0.000 0.000 1.122

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14692.3359
N21.14691.1890
O32.33591.1890

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