return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/SDD
 hartrees
Energy at 0K-869.645552
Energy at 298.15K 
HF Energy-869.645552
Nuclear repulsion energy132.019003
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 HF/SDD
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' 1027 925 220.21 92.60 0.22 0.36
2 A' 535 481 64.84 37.48 0.22 0.37
3 A' 324 292 14.34 12.01 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 942.5 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 848.7 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 HF/SDD
ABC
1.05319 0.15140 0.13237

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.559 0.762 0.000
S2 0.000 0.757 0.000
S3 -0.780 -1.138 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.55903.0132
S21.55902.0497
S33.01322.0497

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 112.517
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.624      
2 S 0.726      
3 S -0.103      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.363 1.092 0.000 2.603
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.414 -2.193 0.000
y -2.193 -32.325 0.000
z 0.000 0.000 -30.101
Traceless
 xyz
x -7.201 -2.193 0.000
y -2.193 1.933 0.000
z 0.000 0.000 5.269
Polar
3z2-r210.537
x2-y2-6.089
xy-2.193
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.004 4.342 0.000
y 4.342 7.874 0.000
z 0.000 0.000 1.729


<r2> (average value of r2) Å2
<r2> 84.713
(<r2>)1/2 9.204