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All results from a given calculation for SSO (Disulfur monoxide)

using model chemistry: TPSSh/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/aug-cc-pVQZ
 hartrees
Energy at 0K-871.698563
Energy at 298.15K 
HF Energy-871.698563
Nuclear repulsion energy140.851853
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 TPSSh/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' 1173 1173 154.23 22.70 0.43 0.60
2 A' 688 688 47.82 33.75 0.11 0.20
3 A' 378 378 6.92 5.21 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 1119.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1119.5 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 TPSSh/aug-cc-pVQZ
ABC
1.37239 0.16657 0.14854

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.463 0.808 0.000
S2 0.000 0.674 0.000
S3 -0.732 -1.078 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.46952.8941
S21.46951.8986
S32.89411.8986

picture of Disulfur monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 S2 S3 117.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.617      
2 S 0.611      
3 S 0.006      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.396 0.195 0.000 1.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.265 2.093 0.000
y 2.093 8.170 0.000
z 0.000 0.000 4.666


<r2> (average value of r2) Å2
<r2> 76.145
(<r2>)1/2 8.726