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

using model chemistry: B1B95/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/daug-cc-pVTZ
 hartrees
Energy at 0K-871.722047
Energy at 298.15K 
HF Energy-871.722047
Nuclear repulsion energy141.746732
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 B1B95/daug-cc-pVTZ
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' 1223 1223 172.88 23.45 0.43 0.60
2 A' 716 716 51.51 36.55 0.11 0.20
3 A' 387 387 8.18 4.76 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 1162.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1162.7 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 B1B95/daug-cc-pVTZ
ABC
1.36758 0.16938 0.15071

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.457 0.791 0.000
S2 0.000 0.672 0.000
S3 -0.728 -1.068 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.46172.8692
S21.46171.8868
S32.86921.8868

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 117.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.654      
2 S 0.959      
3 S -0.305      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.506 0.211 0.000 1.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.215 -0.787 0.000
y -0.787 -29.677 0.000
z 0.000 0.000 -29.000
Traceless
 xyz
x -4.876 -0.787 0.000
y -0.787 1.931 0.000
z 0.000 0.000 2.946
Polar
3z2-r25.892
x2-y2-4.538
xy-0.787
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.173 2.060 0.000
y 2.060 8.046 0.000
z 0.000 0.000 4.638


<r2> (average value of r2) Å2
<r2> 75.303
(<r2>)1/2 8.678