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

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-871.604538
Energy at 298.15K 
HF Energy-871.604538
Nuclear repulsion energy140.733276
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 mPW1PW91/6-311G*
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' 1191 1136 165.79 19.46 0.42 0.59
2 A' 689 658 55.81 29.72 0.28 0.44
3 A' 389 371 13.31 8.30 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 1134.1 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1082.4 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 mPW1PW91/6-311G*
ABC
1.35475 0.16673 0.14846

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.465 0.801 0.000
S2 0.000 0.677 0.000
S3 -0.733 -1.078 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47042.8914
S21.47041.9015
S32.89141.9015

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 117.499
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.408      
2 S 0.575      
3 S -0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.528 0.667 0.000 1.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.904 -1.400 0.000
y -1.400 -30.886 0.000
z 0.000 0.000 -29.052
Traceless
 xyz
x -4.935 -1.400 0.000
y -1.400 1.092 0.000
z 0.000 0.000 3.843
Polar
3z2-r27.686
x2-y2-4.018
xy-1.400
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.400 2.716 0.000
y 2.716 7.048 0.000
z 0.000 0.000 2.521


<r2> (average value of r2) Å2
<r2> 76.558
(<r2>)1/2 8.750