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(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-184.279396
Energy at 298.15K-184.280602
HF Energy-183.702758
Nuclear repulsion energy59.815616
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/aug-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 2239 2172        
2 Σ 1268 1230        
3 Π 568 551        
3 Π 568 551        

Unscaled Zero Point Vibrational Energy (zpe) 2321.6 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 2252.2 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/aug-cc-pVDZ
B
0.40723

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.221
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.131

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14932.3517
N21.14931.2024
O32.35171.2024

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