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

using model chemistry: B97D3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311G*
 hartrees
Energy at 0K-871.597580
Energy at 298.15K 
HF Energy-871.597580
Nuclear repulsion energy138.372900
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 B97D3/6-311G*
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' 1082 1082 134.78 16.56 0.41 0.58
2 A' 618 618 48.28 25.60 0.28 0.43
3 A' 362 362 9.36 9.79 0.62 0.77

Unscaled Zero Point Vibrational Energy (zpe) 1031.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1031.3 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 B97D3/6-311G*
ABC
1.31718 0.16097 0.14344

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.490 0.819 0.000
S2 0.000 0.687 0.000
S3 -0.745 -1.097 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.49562.9434
S21.49561.9333
S32.94341.9333

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 117.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.373      
2 S 0.525      
3 S -0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.412 0.632 0.000 1.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.623 -1.308 0.000
y -1.308 -30.895 0.000
z 0.000 0.000 -29.108
Traceless
 xyz
x -4.621 -1.308 0.000
y -1.308 0.970 0.000
z 0.000 0.000 3.651
Polar
3z2-r27.301
x2-y2-3.727
xy-1.308
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.565 2.790 0.000
y 2.790 7.292 0.000
z 0.000 0.000 2.554


<r2> (average value of r2) Å2
<r2> 78.503
(<r2>)1/2 8.860