return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-184.200679
Energy at 298.15K-184.201876
HF Energy-183.677973
Nuclear repulsion energy59.986390
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/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 2326 2199 330.40      
2 Σ 1275 1206 75.11      
3 Π 564 533 5.03      
3 Π 564 533 5.03      

Unscaled Zero Point Vibrational Energy (zpe) 2364.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2235.6 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/6-31+G**
B
0.40952

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.214
N2 0.000 0.000 -0.078
O3 0.000 0.000 1.130

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13622.3445
N21.13621.2083
O32.34451.2083

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