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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-871.427716
Energy at 298.15K 
HF Energy-871.427716
Nuclear repulsion energy125.376939
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 BLYP/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' 847 840 51.26 12.25 0.35 0.51
2 A' 482 478 17.47 20.03 0.28 0.44
3 A' 266 264 6.43 13.40 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 797.4 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 791.4 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 BLYP/6-31G
ABC
0.99442 0.13512 0.11896

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.661 0.832 0.000
S2 0.000 0.774 0.000
S3 -0.831 -1.190 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.66203.2087
S21.66202.1329
S33.20872.1329

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 114.893
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.413      
2 S 0.495      
3 S -0.083      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.481 0.852 0.000 1.709
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.688 -1.478 0.000
y -1.478 -31.816 0.000
z 0.000 0.000 -29.696
Traceless
 xyz
x -4.931 -1.478 0.000
y -1.478 0.875 0.000
z 0.000 0.000 4.056
Polar
3z2-r28.112
x2-y2-3.871
xy-1.478
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.300 3.505 0.000
y 3.505 7.615 0.000
z 0.000 0.000 2.137


<r2> (average value of r2) Å2
<r2> 91.139
(<r2>)1/2 9.547