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=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-527.229269
Energy at 298.15K-527.230113
HF Energy-526.729461
Nuclear repulsion energy87.322648
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=FULL/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 A' 1735 1735 524.89      
2 A' 783 783 56.55      
3 A' 512 512 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 1515.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1515.2 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 CCSD=FULL/cc-pVDZ
ABC
7.23479 0.21372 0.20759

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.639 0.000
S2 -0.509 -0.900 0.000
O3 1.019 1.242 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.62151.1839
S21.62152.6316
O31.18392.6316

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 138.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability