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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: CCSD/cc-pV(D+d)Z

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/cc-pV(D+d)Z
 hartrees
Energy at 0K-527.226270
Energy at 298.15K 
HF Energy-526.733712
Nuclear repulsion energy87.698703
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/cc-pV(D+d)Z
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' 1722 1722 523.43      
2 A' 799 799 55.35      
3 A' 513 513 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 1516.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1516.8 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/cc-pV(D+d)Z
ABC
7.42882 0.21545 0.20937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(D+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.629 0.000
S2 -0.509 -0.895 0.000
O3 1.017 1.239 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.60611.1864
S21.60612.6233
O31.18642.6233

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 139.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability