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

using model chemistry: mPW1PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-867.140531
Energy at 298.15K 
HF Energy-867.140531
Nuclear repulsion energy128.700513
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 mPW1PW91/3-21G
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' 1010 964 54.42 12.00 0.34 0.51
2 A' 504 481 16.84 23.01 0.29 0.45
3 A' 289 276 7.93 11.66 0.67 0.80

Unscaled Zero Point Vibrational Energy (zpe) 901.2 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 860.3 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 mPW1PW91/3-21G
ABC
1.05233 0.14185 0.12500

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.593 0.824 0.000
S2 0.000 0.766 0.000
S3 -0.797 -1.178 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.59413.1173
S21.59412.1009
S33.11732.1009

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 114.360
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.441      
2 S 0.596      
3 S -0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.006 1.410 0.000 1.732
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.496 -1.495 0.000
y -1.495 -32.239 0.000
z 0.000 0.000 -29.819
Traceless
 xyz
x -4.467 -1.495 0.000
y -1.495 0.419 0.000
z 0.000 0.000 4.048
Polar
3z2-r28.096
x2-y2-3.257
xy-1.495
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.400 3.347 0.000
y 3.347 7.208 0.000
z 0.000 0.000 1.843


<r2> (average value of r2) Å2
<r2> 87.787
(<r2>)1/2 9.369