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

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-871.300639
Energy at 298.15K 
HF Energy-871.300639
Nuclear repulsion energy130.565575
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/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' 983 983 72.12 19.97 0.33 0.50
2 A' 578 578 19.53 30.76 0.27 0.43
3 A' 305 305 12.26 12.01 0.69 0.81

Unscaled Zero Point Vibrational Energy (zpe) 932.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 932.8 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/6-31G
ABC
1.00541 0.14957 0.13020

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.608 0.738 0.000
S2 0.000 0.756 0.000
S3 -0.804 -1.125 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.60813.0476
S21.60812.0458
S33.04762.0458

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 112.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.518      
2 S 0.604      
3 S -0.086      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.886 0.998 0.000 2.133
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.869 -1.689 0.000
y -1.689 -31.880 0.000
z 0.000 0.000 -29.759
Traceless
 xyz
x -6.049 -1.689 0.000
y -1.689 1.434 0.000
z 0.000 0.000 4.615
Polar
3z2-r29.230
x2-y2-4.989
xy-1.689
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.396 3.513 0.000
y 3.513 7.318 0.000
z 0.000 0.000 2.113


<r2> (average value of r2) Å2
<r2> 85.290
(<r2>)1/2 9.235