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

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-871.626508
Energy at 298.15K 
HF Energy-871.626508
Nuclear repulsion energy139.405439
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 B3LYP/6-311G*
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' 1144 1106 154.33 18.90 0.41 0.59
2 A' 651 629 53.00 29.03 0.28 0.44
3 A' 376 364 11.92 9.00 0.63 0.78

Unscaled Zero Point Vibrational Energy (zpe) 1085.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1049.3 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 B3LYP/6-311G*
ABC
1.33279 0.16343 0.14558

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.476 0.812 0.000
S2 0.000 0.685 0.000
S3 -0.738 -1.091 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.48112.9188
S21.48111.9225
S32.91881.9225

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 117.501
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.403      
2 S 0.569      
3 S -0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.527 0.699 0.000 1.679
CHELPG        
AIM        
ESP -1.612 0.816 0.000 1.806


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.193 -1.434 0.000
y -1.434 -31.137 0.000
z 0.000 0.000 -29.334
Traceless
 xyz
x -4.957 -1.434 0.000
y -1.434 1.126 0.000
z 0.000 0.000 3.831
Polar
3z2-r27.662
x2-y2-4.055
xy-1.434
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.481 2.784 0.000
y 2.784 7.271 0.000
z 0.000 0.000 2.545


<r2> (average value of r2) Å2
<r2> 77.852
(<r2>)1/2 8.823