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 SNO (Nitrogen oxide sulfide)

using model chemistry: CCSD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-527.494192
Energy at 298.15K-527.495042
HF Energy-526.800326
Nuclear repulsion energy87.993402
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(T)/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 508 489        
2 A' 1616 1553        
3 A' 813 781        

Unscaled Zero Point Vibrational Energy (zpe) 1468.3 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1411.6 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(T)/aug-cc-pVQZ
ABC
7.39942 0.21732 0.21112

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 0.000
S2 -0.514 -0.885 0.000
O3 1.027 1.227 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59171.1925
S21.59172.6144
O31.19252.6144

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 139.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability