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

using model chemistry: B3LYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-871.678200
Energy at 298.15K 
HF Energy-871.678200
Nuclear repulsion energy141.363525
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 B3LYP/6-311+G(3df,2p)
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' 1197 1157 172.03 23.55 0.44 0.61
2 A' 687 664 51.04 33.16 0.13 0.24
3 A' 382 370 7.21 5.32 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 1132.9 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 1095.5 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 B3LYP/6-311+G(3df,2p)
ABC
1.39691 0.16728 0.14939

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.453 0.814 0.000
S2 0.000 0.671 0.000
S3 -0.726 -1.079 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.45992.8866
S21.45991.8947
S32.88661.8947

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 118.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.284      
2 S 0.361      
3 S -0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.514 0.118 0.000 1.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.531 -0.758 0.000
y -0.758 -30.048 0.000
z 0.000 0.000 -29.298
Traceless
 xyz
x -4.858 -0.758 0.000
y -0.758 1.867 0.000
z 0.000 0.000 2.992
Polar
3z2-r25.983
x2-y2-4.483
xy-0.758
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.044 2.112 0.000
y 2.112 8.059 0.000
z 0.000 0.000 4.457


<r2> (average value of r2) Å2
<r2> 76.003
(<r2>)1/2 8.718