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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-867.484461
Energy at 298.15K 
HF Energy-867.484461
Nuclear repulsion energy140.937011
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 B1B95/3-21G*
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' 1186 1133 103.30 13.54 0.41 0.59
2 A' 719 686 47.97 23.97 0.26 0.42
3 A' 384 367 12.88 7.19 0.67 0.80

Unscaled Zero Point Vibrational Energy (zpe) 1144.3 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1092.7 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 B1B95/3-21G*
ABC
1.38498 0.16669 0.14878

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.476 0.807 0.000
S2 0.000 0.665 0.000
S3 -0.738 -1.069 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.48252.9014
S21.48251.8841
S32.90141.8841

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 118.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.373      
2 S 0.557      
3 S -0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.197 0.848 0.000 1.467
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.951 -1.261 0.000
y -1.261 -30.748 0.000
z 0.000 0.000 -28.770
Traceless
 xyz
x -4.192 -1.261 0.000
y -1.261 0.612 0.000
z 0.000 0.000 3.580
Polar
3z2-r27.160
x2-y2-3.203
xy-1.261
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.857 2.498 0.000
y 2.498 6.203 0.000
z 0.000 0.000 2.304


<r2> (average value of r2) Å2
<r2> 76.150
(<r2>)1/2 8.726