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

using model chemistry: B97D3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-871.645474
Energy at 298.15K 
HF Energy-871.645474
Nuclear repulsion energy140.370935
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/Def2TZVPP
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' 1137 1122 141.99 21.59 0.39 0.56
2 A' 660 651 45.99 24.63 0.21 0.34
3 A' 372 367 6.32 7.79 0.58 0.73

Unscaled Zero Point Vibrational Energy (zpe) 1084.8 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1070.0 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/Def2TZVPP
ABC
1.36504 0.16537 0.14750

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.468 0.812 0.000
S2 0.000 0.676 0.000
S3 -0.734 -1.082 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47422.9046
S21.47421.9053
S32.90461.9053

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 117.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.318      
2 S 0.430      
3 S -0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.398 0.222 0.000 1.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.710 -0.824 0.000
y -0.824 -29.586 0.000
z 0.000 0.000 -28.679
Traceless
 xyz
x -4.577 -0.824 0.000
y -0.824 1.609 0.000
z 0.000 0.000 2.968
Polar
3z2-r25.937
x2-y2-4.124
xy-0.824
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.096 2.343 0.000
y 2.343 7.390 0.000
z 0.000 0.000 3.334


<r2> (average value of r2) Å2
<r2> 76.331
(<r2>)1/2 8.737