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

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-184.150640
Energy at 298.15K-184.151942
HF Energy-183.697272
Nuclear repulsion energy61.132188
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 CID/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 2472 2284 417.97      
2 Σ 1411 1304 92.65      
3 Π 644 595 12.47      
3 Π 644 595 12.47      

Unscaled Zero Point Vibrational Energy (zpe) 2585.9 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2389.3 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 CID/cc-pVDZ
B
0.42541

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.193
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.107

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12142.3007
N21.12141.1793
O32.30071.1793

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