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

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-184.237234
Energy at 298.15K-184.238503
HF Energy-183.709335
Nuclear repulsion energy60.741488
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 MP3=FULL/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 2428 2428 464.84      
2 Σ 1370 1370 120.36      
3 Π 614 614 5.99      
3 Π 614 614 5.99      

Unscaled Zero Point Vibrational Energy (zpe) 2513.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2513.2 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 MP3=FULL/aug-cc-pVDZ
B
0.41997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.201
N2 0.000 0.000 -0.074
O3 0.000 0.000 1.115

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12702.3154
N21.12701.1884
O32.31541.1884

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