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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-184.235623
Energy at 298.15K-184.236877
HF Energy-183.707436
Nuclear repulsion energy60.450728
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 CCD/aug-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 2353 2269 439.52      
2 Σ 1347 1299 94.83      
3 Π 602 581 5.34      
3 Π 602 581 5.34      

Unscaled Zero Point Vibrational Energy (zpe) 2451.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 2364.5 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 CCD/aug-cc-pVDZ
B
0.41599

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.207
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.119

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13492.3266
N21.13491.1917
O32.32661.1917

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