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

using model chemistry: CCSD/6-31+G**

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 CCSD/6-31+G**
 hartrees
Energy at 0K-184.196747
Energy at 298.15K 
HF Energy-183.678706
Nuclear repulsion energy60.123084
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 CCSD/6-31+G**
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 2335 2180 371.64      
2 Σ 1299 1213 91.66      
3 Π 572 534 5.98      
3 Π 572 534 5.98      

Unscaled Zero Point Vibrational Energy (zpe) 2388.6 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 2230.4 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 CCSD/6-31+G**
B
0.41140

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.212
N2 0.000 0.000 -0.077
O3 0.000 0.000 1.128

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13452.3392
N21.13451.2047
O32.33921.2047

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