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

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-871.483939
Energy at 298.15K 
HF Energy-871.483939
Nuclear repulsion energy140.983250
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 wB97X-D/6-31G*
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' 1242 1178 153.86 18.80 0.40 0.57
2 A' 714 677 52.78 30.06 0.27 0.42
3 A' 392 372 13.80 7.52 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 1174.1 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1113.7 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 wB97X-D/6-31G*
ABC
1.35284 0.16758 0.14911

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.466 0.795 0.000
S2 0.000 0.676 0.000
S3 -0.733 -1.073 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47072.8852
S21.47071.8960
S32.88521.8960

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 117.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.436      
2 S 0.597      
3 S -0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.385 0.779 0.000 1.589
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.195 -1.239 0.000
y -1.239 -30.549 0.000
z 0.000 0.000 -28.777
Traceless
 xyz
x -4.532 -1.239 0.000
y -1.239 0.937 0.000
z 0.000 0.000 3.595
Polar
3z2-r27.189
x2-y2-3.646
xy-1.239
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.348 2.633 0.000
y 2.633 6.845 0.000
z 0.000 0.000 2.613


<r2> (average value of r2) Å2
<r2> 76.036
(<r2>)1/2 8.720