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

using model chemistry: M06-2X/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 M06-2X/3-21G*
 hartrees
Energy at 0K-867.326737
Energy at 298.15K 
HF Energy-867.326737
Nuclear repulsion energy141.494182
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 M06-2X/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' 1222 1157 117.42 15.98 0.41 0.58
2 A' 748 708 53.76 28.20 0.26 0.41
3 A' 388 368 15.36 6.74 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1178.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1116.4 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 M06-2X/3-21G*
ABC
1.37133 0.16873 0.15025

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.472 0.791 0.000
S2 0.000 0.666 0.000
S3 -0.736 -1.062 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47742.8825
S21.47741.8776
S32.88251.8776

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 117.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.398      
2 S 0.592      
3 S -0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.362 0.918 0.000 1.643
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.464 -1.396 0.000
y -1.396 -30.839 0.000
z 0.000 0.000 -28.900
Traceless
 xyz
x -4.595 -1.396 0.000
y -1.396 0.843 0.000
z 0.000 0.000 3.751
Polar
3z2-r27.502
x2-y2-3.625
xy-1.396
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.929 2.547 0.000
y 2.547 6.218 0.000
z 0.000 0.000 2.303


<r2> (average value of r2) Å2
<r2> 75.749
(<r2>)1/2 8.703