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

using model chemistry: wB97X-D/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-871.607687
Energy at 298.15K 
HF Energy-871.607687
Nuclear repulsion energy141.893099
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 wB97X-D/aug-cc-pVTZ
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' 1246 1192 184.41 25.29 0.43 0.60
2 A' 718 687 56.49 39.42 0.12 0.21
3 A' 393 376 8.55 4.67 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 1179.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1127.9 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 wB97X-D/aug-cc-pVTZ
ABC
1.36378 0.16990 0.15108

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.455 0.788 0.000
S2 0.000 0.673 0.000
S3 -0.727 -1.067 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.45902.8636
S21.45901.8864
S32.86361.8864

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 117.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.619      
2 S 0.725      
3 S -0.106      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.490 0.269 0.000 1.514
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.325 -0.767 0.000
y -0.767 -29.657 0.000
z 0.000 0.000 -29.025
Traceless
 xyz
x -4.984 -0.767 0.000
y -0.767 2.018 0.000
z 0.000 0.000 2.966
Polar
3z2-r25.932
x2-y2-4.668
xy-0.767
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.206 2.065 0.000
y 2.065 8.041 0.000
z 0.000 0.000 4.643


<r2> (average value of r2) Å2
<r2> 75.190
(<r2>)1/2 8.671