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: CISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-527.197277
Energy at 298.15K-527.198152
HF Energy-526.745141
Nuclear repulsion energy88.023426
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 CISD/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 526 526 0.44      
2 A' 1903 1903 593.69      
3 A' 830 830 83.61      

Unscaled Zero Point Vibrational Energy (zpe) 1629.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1629.4 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 CISD/daug-cc-pVDZ
ABC
7.51029 0.21691 0.21082

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 0.000
S2 -0.505 -0.893 0.000
O3 1.010 1.237 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.60271.1793
S21.60272.6138
O31.17932.6138

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 139.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability