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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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 QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-184.480825
Energy at 298.15K-184.482071
HF Energy-183.745662
Nuclear repulsion energy60.665773
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 QCISD(T)=FULL/6-311+G(3df,2p)
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 2288        
2 Σ 1299 1299        
3 Π 600 600        
3 Π 600 600        

Unscaled Zero Point Vibrational Energy (zpe) 2393.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2393.3 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 QCISD(T)=FULL/6-311+G(3df,2p)
B
0.41905

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.203
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.115

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13132.3181
N21.13131.1868
O32.31811.1868

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