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: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-184.263178
Energy at 298.15K 
HF Energy-183.722583
Nuclear repulsion energy60.822055
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/6-311G*
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 2361 2252 361.89      
2 Σ 1335 1273 75.76      
3 Π 603 574 8.51      
3 Π 603 574 8.51      

Unscaled Zero Point Vibrational Energy (zpe) 2450.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2336.6 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 CCSD/6-311G*
B
0.42111

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.199
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12702.3124
N21.12701.1854
O32.31241.1854

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