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: B1B95/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-871.661066
Energy at 298.15K 
HF Energy-871.661066
Nuclear repulsion energy139.667208
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 B1B95/aug-cc-pVDZ
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' 1165 1116 163.66 23.40 0.41 0.59
2 A' 700 670 46.21 33.65 0.13 0.24
3 A' 371 355 8.24 5.06 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 1117.8 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 1070.7 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 B1B95/aug-cc-pVDZ
ABC
1.29930 0.16547 0.14678

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.489 0.784 0.000
S2 0.000 0.683 0.000
S3 -0.744 -1.075 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.49222.9055
S21.49221.9090
S32.90551.9090

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 116.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.590      
2 S 0.652      
3 S -0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.567 0.273 0.000 1.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.711 -0.724 0.000
y -0.724 -29.718 0.000
z 0.000 0.000 -29.247
Traceless
 xyz
x -5.228 -0.724 0.000
y -0.724 2.261 0.000
z 0.000 0.000 2.967
Polar
3z2-r25.934
x2-y2-4.993
xy-0.724
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.293 2.224 0.000
y 2.224 7.996 0.000
z 0.000 0.000 4.438


<r2> (average value of r2) Å2
<r2> 76.967
(<r2>)1/2 8.773